From f9afe6cc7915ebbf5b33aced5278f137890cd91e Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 20 Jul 2024 22:28:45 +0300 Subject: [PATCH] Added NH3 reactions to the primaryNitrogenLibrary --- .../primaryNitrogenLibrary/dictionary.txt | 83 +- .../primaryNitrogenLibrary/reactions.py | 3294 ++++++++++++----- 2 files changed, 2507 insertions(+), 870 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index edc29036ac..231f22bd35 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -41,6 +41,12 @@ H2O 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + N multiplicity 4 1 N u3 p1 c0 @@ -54,6 +60,11 @@ multiplicity 3 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} +NH(S) +multiplicity 1 +1 N u0 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + NH2 multiplicity 2 1 N u1 p1 c0 {2,S} {3,S} @@ -127,13 +138,27 @@ multiplicity 2 1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} -H2NO +NH2O multiplicity 2 1 N u0 p1 c0 {2,S} {3,S} {4,S} 2 O u1 p2 c0 {1,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +NHOH +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H2NOH +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + NH2OH 1 N u0 p1 c0 {2,S} {3,S} {4,S} 2 O u0 p2 c0 {1,S} {5,S} @@ -141,6 +166,22 @@ NH2OH 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} +NH3O +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 O u0 p3 c-1 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +NH2NHO +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + N2O 1 N u0 p2 c-1 {2,D} 2 N u0 p0 c+1 {1,D} {3,D} @@ -175,13 +216,6 @@ HON 2 N u0 p2 c-1 {1,D} 3 H u0 p0 c0 {1,S} -HNOH -multiplicity 2 -1 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,S} {4,S} -4 H u0 p0 c0 {3,S} - HNO2 1 N u0 p0 c+1 {2,S} {3,S} {4,D} 2 H u0 p0 c0 {1,S} @@ -195,6 +229,13 @@ NH2NO 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} +HNOO +multiplicity 3 +1 N u1 p1 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + HNO3 1 N u0 p0 c+1 {2,D} {3,S} {4,S} 2 O u0 p2 c0 {1,D} @@ -256,13 +297,6 @@ multiplicity 2 3 O u1 p2 c0 {2,S} 4 H u0 p0 c0 {1,S} -NNOH -multiplicity 2 -1 N u1 p1 c0 {2,D} -2 N u0 p1 c0 {1,D} {3,S} -3 O u0 p2 c0 {2,S} {4,S} -4 H u0 p0 c0 {3,S} - HNNO2 multiplicity 2 1 N u1 p1 c0 {2,S} {3,S} @@ -347,6 +381,16 @@ NHNHNH 5 N u0 p1 c0 {3,D} {6,S} 6 H u0 p0 c0 {5,S} +NHNH2NH +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {6,S} +3 N u0 p2 c-1 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + cN3H3 1 N u0 p1 c0 {2,S} {3,S} {4,S} 2 N u0 p1 c0 {1,S} {3,S} {5,S} @@ -990,3 +1034,12 @@ NH2OOH 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} + +HONHOO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u1 p2 c0 {1,S} +4 N u0 p1 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 1fd0e13a7b..f57311c352 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -40,13 +40,16 @@ [Baulch1992a] D.L. 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Chem., 2012, 33(23), 1870-1879, doi: 10.1002/jcc.23020 """ @@ -199,6 +219,7 @@ Part of the "Thermal (Zeldovich) NO" mechanism 5.4 on p. 398 T range: 1750-4200 K +Also available from Han 2008 (https://doi.org/10.1142/S021963360800399X) [DeanBozz2000] (p. 231) give A = 6.4e+12 cm^3/(mol*s); n = 0.1; Ea = 21300 cal/mol, citing [Cohen1991] But [Cohen1991] says that this rate "cannot be fixed more precisely" than an upper boundary of 4.1e+10 (p. 95, k2a) [GRI] used a fit to low and high T expressions from Atkinson et al., (1989) J. Phys. Chem. Ref. Data 18 88 and Hanson et al., Combustion Chemistry , Springer-Verlag, N.Y., p. 361 @@ -1154,7 +1175,7 @@ entry( index = 54, - label = "O + HNCN <=> NH + NCO", + label = "HNCN + O <=> NH + NCO", degeneracy = 1, duplicate = True, kinetics = MultiArrhenius( @@ -1175,7 +1196,7 @@ entry( index = 55, - label = "O + HNCN <=> OH + NCN", + label = "HNCN + O <=> OH + NCN", degeneracy = 4, duplicate = True, kinetics = MultiArrhenius( @@ -1199,7 +1220,7 @@ entry( index = 56, - label = "O + HNCN <=> HN(O)CN", + label = "HNCN + O <=> HN(O)CN", degeneracy = 1, kinetics = Arrhenius(A=(9.45e+39, 'cm^3/(mol*s)'), n=-10.47, Ea=(5316, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -1216,7 +1237,7 @@ entry( index = 57, - label = "O + HNCN <=> CN + HNO", + label = "HNCN + O <=> CN + HNO", degeneracy = 1, kinetics = Arrhenius(A=(6.32e+10, 'cm^3/(mol*s)'), n=0.62, Ea=(189, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2009a]""", @@ -1365,48 +1386,56 @@ entry( index = 66, - label = "NCO + H2 <=> HNCO + H", + label = "HNCO + H <=> NCO + H2", degeneracy = 1, - kinetics = Arrhenius(A=(8.61e+12, 'cm^3/(mol*s)','+|-',1.46e+12), n=0, Ea=(9000, 'cal/mol'), T0=(1, 'K'), Tmin=(592, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Perry1985]""", + kinetics = Arrhenius(A=(1.46e+05, 'cm^3/(mol*s)'), n=2.53, Ea=(12941, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", longDesc = u""" Part of the "Prompt NO, NCN subset" mechanism -k6 -T range: 592-913(-2000) K -Ea uncertainty: 17% -Shock Tube +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) + +Also available in reverse from [Perry1985], k6, Ea uncertainty: 17%, Shock Tube: + kinetics = Arrhenius(A=(8.61e+12, 'cm^3/(mol*s)','+|-',1.46e+12), n=0, Ea=(9000, 'cal/mol'), T0=(1, 'K'), Tmin=(592, 'K'), Tmax=(2000, 'K')), """, ) entry( - index = 67, - label = "N2O <=> N2 + O", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(56099, 'cal/mol'), T0 = (1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K'))), - shortDesc = u"""[DeanBozz2000]""", - longDesc = + index=67, + label="N2O <=> N2 + O", + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(7.9e+11, 's^-1'), n=0, Ea=(61540, 'cal/mol'), + T0=(1, 'K'), Tmin=(925, 'K'), Tmax=(2500, 'K')), + arrheniusLow=Arrhenius(A=(9.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(60050, 'cal/mol'), + T0=(1, 'K'), Tmin=(925, 'K'), Tmax=(2500, 'K'))), + shortDesc=u"""[Lin2020]""", + longDesc= u""" Part of the "N2O Pathway" -Rate taken from: +CCSD(T)/CBS(TQ5)//CCSD(T)/aug-cc-pVTZ+d + +Also available from D&B +Originally took the rate from: Johnsson, J.E., Glarborg, P., & Dam-Johansen, K. (1992). 24th Symposium (International) on Combustion, p. 917 -As reported by Dean & Bozzelli, see 2.5.3 on p. 143 +see 2.5.3 on p. 143 Measured in a flow reactor with Ar as bath gas. T range: 1000-3000 K """, ) entry( - index = 68, - label = "O + N2O <=> N2 + O2", - degeneracy = 1, - kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10810, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[DeanBozz2000]""", - longDesc = + index=68, + label="N2O + O <=> N2 + O2", + degeneracy=1, + kinetics=Arrhenius(A=(1.66e+12, 'cm^3/(mol*s)'), n=0, Ea=(11650, 'cal/mol'), + T0=(1, 'K'), Tmin=(988, 'K'), Tmax=(3340, 'K')), + shortDesc=u"""[Lin2020]""", + longDesc= u""" Part of the "N2O Pathway" -Rate taken from: +k3 + +Also available from D&B, originally taken from: Davidson, D.E, DiRosa, M.D., Chang, A.Y., & Hanson, R.K. (1991). 18th International Symposium on Shock Waves, Sendai, p. 813 As reported by Dean & Bozzelli, see 2.5.4 on p. 145 """, @@ -1414,7 +1443,7 @@ entry( index = 69, - label = "O + N2O <=> NO + NO", + label = "N2O + O <=> NO + NO", degeneracy = 1, kinetics = Arrhenius(A=(2.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(23151, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[DeanBozz2000]""", @@ -1427,38 +1456,36 @@ """, ) -entry( - index = 70, - label = "H + N2O <=> HNNO", - degeneracy = 1, - kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(9082, 'cal/mol'), T0=(1, 'K')), - elementary_high_p = True, - shortDesc = u"""[DeanBozz2000]""", - longDesc = -u""" -Part of the "N2O Pathway" -See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 -""", -) +# entry( +# index = 70, +# label = "N2O + H <=> NNOH", +# degeneracy = 1, +# kinetics = Arrhenius(A=(1.0e+0, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'kcal/mol'), T0=(1, 'K')), +# elementary_high_p = True, +# shortDesc = u"""NPS""", +# longDesc = +# u""" +# The NNOH species does not exist +# see A.M. Mebel, C.C. Hsu, M.C. Lin, K. Morokuma, J. Chem. Phys. 103, 5640-5649, 1995, DOI: 10.1063/1.470546 +# +# However, a rate was given later by D&B: +# See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163: +# Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(18403, 'cal/mol'), T0=(1, 'K') +# +# We could not optimize NNOH at neither of wb97xd/Def2TZVP, CBS-QB3, M062X/Def2TZVP. +# +# NNOH +# multiplicity 2 +# 1 N u1 p1 c0 {2,D} +# 2 N u0 p1 c0 {1,D} {3,S} +# 3 O u0 p2 c0 {2,S} {4,S} +# 4 H u0 p0 c0 {3,S} +# """, +# ) entry( index = 71, - label = "H + N2O <=> NNOH", - degeneracy = 1, - kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(18403, 'cal/mol'), T0=(1, 'K')), - elementary_high_p = True, - shortDesc = u"""[DeanBozz2000]""", - longDesc = -u""" -Part of the "N2O Pathway" -See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 -""", -) - -entry( - index = 72, label = "HNNO <=> NH + NO", - degeneracy = 1, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(4.0e+15, 'cm^3/(mol*s)'), n=0, Ea=(49952, 'cal/mol'), T0 = (1, 'K'))), shortDesc = u"""[DeanBozz2000]""", @@ -1470,7 +1497,7 @@ ) entry( - index = 73, + index = 72, label = "HNNO <=> N2 + OH", degeneracy = 1, kinetics = ThirdBody( @@ -1484,7 +1511,7 @@ ) entry( - index = 74, + index = 73, label = "N2O + NO <=> N2 + NO2", degeneracy = 1, kinetics = Arrhenius(A=(5.26e+05, 'cm^3/(mol*s)'), n=2.23, Ea=(46286, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), @@ -1499,7 +1526,7 @@ ) entry( - index = 75, + index = 74, label = "N2O + OH <=> N2 + HO2", degeneracy = 1, kinetics = Arrhenius(A=(1.29e-02, 'cm^3/(mol*s)'), n=4.72, Ea=(36565, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(5000, 'K')), @@ -1516,7 +1543,7 @@ ) entry( - index = 76, + index = 75, label = "N2O + OH <=> HNO + NO", degeneracy = 1, kinetics = Arrhenius(A=(1.18e-04, 'cm^3/(mol*s)'), n=4.33, Ea=(25039, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(5000, 'K')), @@ -1531,7 +1558,7 @@ ) entry( - index = 77, + index = 76, label = "HNNO <=> O + NNH", degeneracy = 1, kinetics = ThirdBody( @@ -1545,7 +1572,7 @@ ) entry( - index = 78, + index = 77, label = "NNH + O <=> N2O + H", degeneracy = 1, kinetics = Arrhenius(A=(1.9e+14, 'cm^3/(mol*s)'), n=-0.274, Ea=(-22, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -1561,7 +1588,7 @@ ) entry( - index = 79, + index = 78, label = "NNH + O <=> N2 + OH", degeneracy = 1, kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0.145, Ea=(-217, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -1574,7 +1601,7 @@ ) entry( - index = 80, + index = 79, label = "NNH + O <=> NH + NO", degeneracy = 1, kinetics = Arrhenius(A=(5.2e+11, 'cm^3/(mol*s)','+|-',2.6e+11), n=0.388, Ea=(-409, 'cal/mol','+|-',102), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), @@ -1590,28 +1617,25 @@ ) entry( - index = 81, - label = "N2 + H <=> NNH", + index = 80, + label = "NNH <=> N2 + H", degeneracy = 1, - kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), + kinetics = Arrhenius(A=(7.68e+07, 's^-1'), n=1.73, Ea=(4282, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(25000, 'K')), elementary_high_p = True, - shortDesc = u"""[Varandas2005]""", + shortDesc = u"""[Sarathy2020]""", longDesc = u""" Part of the "NNH Pathway" -T range: 300-25000 K -reaction -3 in [Varandas2005] -Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC -method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. -The paper reports a HO-RR rate, and a sum-over-states rate (where vib-rot aren't assumed to be independent). -The sum-over-states rate was taken here. -Added as a training reaction to R_Addition_MultipleBond + +Also available in reverse from [Varandas2005], reaction -3: + kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(25000, 'K')), """, ) entry( - index = 82, + index = 81, label = "N + NH <=> N2 + H", degeneracy = 1, kinetics = Arrhenius(A=(6.41e+11, 'cm^3/(mol*s)'), n=0.51, Ea=(18, 'cal/mol'), T0=(1, 'K')), @@ -1627,38 +1651,6 @@ entry( index = 83, - label = "N + NH <=> N + N + H", - degeneracy = 1, - kinetics = Arrhenius(A=(7.75e+14, 'cm^3/(mol*s)'), n=-0.20, Ea=(54159, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Varandas2005]""", - longDesc = -u""" -Part of the "NNH Pathway" -reaction 1 in [Varandas2005] -Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC -method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. -The fragmentation channel (N + NH <=> N + N + H) opens up at ~3000 K, and even at very high T (25000 K) its rate is -an order of magnitude lower than N + NH <=> N2 + H. Although probably insignificant, it is brought here for completeness. -""", -) - -entry( - index = 84, - label = "N + H2 <=> NH + H", - degeneracy = 1, - kinetics = Arrhenius(A=(1.60e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Hanson1990b]""", - longDesc = -u""" -Part of the "NNH Pathway" -See [Hanson1990b] R2; p. 860 -Shock Tube -Added as a training reaction to H_Abstraction -""", -) - -entry( - index = 85, label = "NNH + O2 <=> N2 + HO2", degeneracy = 1, kinetics = Arrhenius(A=(5.6e+14, 'cm^3/(mol*s)'), n=-0.385, Ea=(-13, 'cal/mol'), @@ -1675,7 +1667,7 @@ ) entry( - index = 86, + index = 84, label = "NNH + H <=> H2 + N2", degeneracy = 1, kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')), @@ -1689,8 +1681,8 @@ ) entry( - index = 87, - label = "NNH + OH <=> H2O + N2", + index = 85, + label = "NNH + OH <=> N2 + H2O", degeneracy = 1, kinetics = MultiArrhenius( arrhenius = [ @@ -1708,7 +1700,7 @@ ) entry( - index = 88, + index = 86, label='NH2 + H <=> NH3', kinetics=Troe( arrheniusHigh=Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0.0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -1734,29 +1726,31 @@ ) entry( - index = 89, - label = "NH2 + H <=> NH + H2", - degeneracy = 1, - kinetics = Arrhenius(A=(4.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(3650, 'cal/mol'), T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(2800, 'K')), - shortDesc = u"""[Hanson1990a]""", - longDesc = + index=87, + label="NH2 + H <=> NH + H2", + degeneracy=1, + kinetics=Arrhenius(A=(1.09e+05, 'cm^3/(mol*s)'), n=2.59, Ea=(1812, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Sarathy2020]""", + longDesc= u""" Part of the "NHx" subset -R9 in Table 1, p. 521 -T range: 2200-2800 K -Shock Tube -Train! +Table 6 (given in s^-1 units, probably an error?) +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) + +Also available from [Hanson1990a], R9 in Table 1, p. 521: + kinetics = Arrhenius(A=(4.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(3650, 'cal/mol'), T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(2800, 'K')), """, ) entry( - index = 90, - label = "HNCO <=> NH + CO", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.26e+35, 'cm^3/(mol*s)'), n=-5.11, Ea=(110000, 'cal/mol'), T0 = (1, 'K'), Tmin=(1830, 'K'), Tmax=(3340, 'K'))), - shortDesc = u"""[Hanson1989]""", - longDesc = + index=88, + label="HNCO <=> NH + CO", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(3.26e+35, 'cm^3/(mol*s)'), n=-5.11, Ea=(110000, 'cal/mol'), + T0=(1, 'K'), Tmin=(1830, 'K'), Tmax=(3340, 'K'))), + shortDesc=u"""[Hanson1989]""", + longDesc= u""" Part of the "NHx" subset T range: 1830-3340 K @@ -1767,14 +1761,14 @@ ) entry( - index = 91, - label = "H + NCO <=> HNCO", - degeneracy = 1, - kinetics = Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), - Tmin=(200, 'K'), Tmax=(2500, 'K')), - elementary_high_p = True, - shortDesc = u"""[Klippenstein2009b]""", - longDesc = + index=89, + label="H + NCO <=> HNCO", + degeneracy=1, + kinetics=Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + elementary_high_p=True, + shortDesc=u"""[Klippenstein2009b]""", + longDesc= u""" Part of the "NHx" subset T range: 200-2500 K @@ -1789,7 +1783,7 @@ ) entry( - index = 92, + index = 90, label = "H + NCO <=> NCOH", degeneracy = 1, kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), @@ -1811,13 +1805,15 @@ ) entry( - index = 93, - label = "NH <=> N + H", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.65e+14, 'cm^3/(mol*s)'), n=0, Ea=(75500, 'cal/mol'), T0 = (1, 'K'), Tmin=(3140, 'K'), Tmax=(3320, 'K'))), - shortDesc = u"""[Hanson1989]""", - longDesc = + index=91, + label="NH <=> N + H", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(2.65e+14, 'cm^3/(mol*s)'), n=0, Ea=(75500, 'cal/mol'), + T0=(1, 'K'), Tmin=(3140, 'K'), Tmax=(3320, 'K')), + efficiencies={'[N]': 0}), + shortDesc=u"""[Hanson1989]""", + longDesc= u""" Part of the "NHx" subset T range: 3140-3320 K @@ -1828,7 +1824,24 @@ ) entry( - index = 94, + index=92, + label="N + NH <=> N + N + H", + degeneracy=1, + kinetics=Arrhenius(A=(7.75e+14, 'cm^3/(mol*s)'), n=-0.20, Ea=(54159, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Varandas2005]""", + longDesc= +u""" +Part of the "NNH Pathway" +reaction 1 in [Varandas2005] +Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC +method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set. +The fragmentation channel (N + NH <=> N + N + H) opens up at ~3000 K, and even at very high T (25000 K) its rate is +an order of magnitude lower than N + NH <=> N2 + H. Although probably insignificant, it is brought here for completeness. +""", +) + +entry( + index = 93, label = "N2H4 + NO <=> N2H3 + HNO", degeneracy = 1, kinetics = Arrhenius(A=(6.44e+01, 'cm^3/(mol*s)'), n=3.16, Ea=(30488, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1845,7 +1858,7 @@ ) entry( - index = 95, + index = 94, label = "N2H4 + NO <=> NH2 + NH2NO", degeneracy = 1, kinetics = Arrhenius(A=(5.03e+01, 'cm^3/(mol*s)'), n=2.98, Ea=(35609, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1861,9 +1874,8 @@ ) entry( - index = 96, + index = 95, label = "N2H4 + NO2 <=> N2H3 + HNO2", - degeneracy = 1, kinetics = Arrhenius(A=(2.41e-02, 'cm^3/(mol*s)'), n=4.14, Ea=(7947, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Lin2014a]""", longDesc = @@ -1878,7 +1890,7 @@ ) entry( - index = 97, + index = 96, label = "N2H3 + HNO <=> NH2NHNO + H", degeneracy = 1, kinetics = Arrhenius(A=(1.65e-02, 'cm^3/(mol*s)'), n=3.82, Ea=(17780, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1894,8 +1906,8 @@ ) entry( - index = 98, - label = "N2H3 + HNO <=> N2H2 + HNOH", + index = 97, + label = "N2H3 + HNO <=> N2H2 + NHOH", degeneracy = 1, kinetics = Arrhenius(A=(4.85e-17, 'cm^3/(mol*s)'), n=8.15, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Lin2014a]""", @@ -1910,7 +1922,7 @@ ) entry( - index = 99, + index = 98, label = "N2H3 + HONO <=> NH2NHNO + OH", degeneracy = 1, kinetics = Arrhenius(A=(4.69e+00, 'cm^3/(mol*s)'), n=2.94, Ea=(15379, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1926,7 +1938,7 @@ ) entry( - index = 100, + index = 99, label = "N2H3 + HONO <=> N2H2 + H2O + NO", degeneracy = 1, kinetics = Arrhenius(A=(2.79e-08, 'cm^3/(mol*s)'), n=5.51, Ea=(11112, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1942,20 +1954,24 @@ ) entry( - index = 101, - label='NH2 + NH2 <=> N2H4', + index = 100, + label='N2H4 <=> NH2 + NH2', kinetics=Troe( - arrheniusHigh=Arrhenius(A=(5.6e+14, 'cm^3/(mol*s)'), n=-0.414, Ea=(66, 'cal/mol'), T0=(1, 'K')), - arrheniusLow=Arrhenius(A=(1.6e34, 'cm^6/(mol^2*s)'), n=-5.49, Ea=(1987, 'cal/mol'), T0=(1, 'K')), - alpha=0.31, - T3=(1e-30, 'K'), - T1=(1e+30, 'K'), - efficiencies={'N#N': 1.0, '[Ar]': 0.5, '[O][O]': 0.61, 'N': 2.93}, + arrheniusHigh=Arrhenius(A=(7.6e+16, 's^-1'), n=-1.0, Ea=(66770, 'cal/mol'), T0=(1000, 'K')), + arrheniusLow=Arrhenius(A=(6.1e+20, 'cm^3/(mol*s)'), n=-7.3, Ea=(68540, 'cal/mol'), T0=(1000, 'K')), + alpha=0.29, + T3=(1460, 'K'), + T1=(21, 'K'), + T2=(13400, 'K'), + efficiencies={'N#N': 2.0, '[Ar]': 1.0, '[O][O]': 1.22, 'N': 5.86}, # [Glarborg2021] efficiencies time 2 ), elementary_high_p=True, - shortDesc=u"""[Glarborg2021]""", + shortDesc=u"""[Troe2023]""", longDesc= u""" +T range: 1100-2500 K, computed for Ar as bath gas + +Also available from [Glarborg2021]: Reaction 3, Table 2 taken form [Glarborg2021]. Experimental work re-interpreted using direct measurements from [Altinay&Macdonald2015]. Original values taken from [Klippenstein2009a], computed with the CCSD(T) method employing either the aug-cc-pvdz or aug-cc-pvtz basis set, adopted by [Glarborg2021] and calculated the relative third-body @@ -1976,7 +1992,7 @@ ) entry( - index = 102, + index = 101, label = "N2H4 <=> N2H3 + H", degeneracy = 1, kinetics = Lindemann( @@ -1995,7 +2011,7 @@ ) entry( - index = 103, + index = 102, label = "ONONO2 <=> NO2 + NO2", degeneracy = 1, kinetics = Lindemann( @@ -2014,7 +2030,7 @@ ) entry( - index = 104, + index = 103, label = "ONONO2 <=> NO + NO3", degeneracy = 1, kinetics = Lindemann( @@ -2033,23 +2049,27 @@ ) entry( - index = 105, - label = "N2H4 + NO2 <=> N2H3 + HONO", - degeneracy = 1, - kinetics = Arrhenius(A=(3.23e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(763, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Lin2014b]""", - longDesc = -u""" -Part of the "N2H4 + N2O4" subset -p. 267 -calculations done at the G2M(CC2)//B3LYP/6-311þþG(3df,2p) level of theoty -Also available from [Lin2014a], calculated at the CCSD(T)/CBS//CCSD level of theoty: - kinetics = Arrhenius(A=(8.25e+01, 'cm^3/(mol*s)'), n=3.13, Ea=(8863, 'cal/mol'), T0=(1, 'K')), -""", + index=104, + label="N2H4 + NO2 <=> N2H3 + HONO", + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(8.25e+01, 'cm^3/(mol*s)'), n=3.13, Ea=(8863, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + Arrhenius(A=(3.28e-02, 'cm^3/(mol*s)'), n=4.00, Ea=(12917, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + ], + ), + shortDesc=u"""[Lin2014a]""", + longDesc= + u""" + Part of the "N2H4 + N2O4" subset + p. 78 + k3 + k5 (cis + tans HONO) + Also available from [Lin2014b]: + kinetics = Arrhenius(A=(3.23e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(763, 'cal/mol'), T0=(1, 'K')) + """, ) entry( - index = 106, + index = 105, label = "N2H4 + NO3 <=> N2H3 + HNO3", degeneracy = 1, kinetics = Arrhenius(A=(1.28e+04, 'cm^3/(mol*s)'), n=2.53, Ea=(-2947, 'cal/mol'), T0=(1, 'K'), @@ -2072,7 +2092,7 @@ ) entry( - index = 107, + index = 106, label = "N2H4 + NO3 <=> HONO + N2H3O", degeneracy = 1, kinetics = Arrhenius(A=(3.46e+03, 'cm^3/(mol*s)'), n=2.51, Ea=(-7452, 'cal/mol'), T0=(1, 'K'), @@ -2099,7 +2119,7 @@ ) entry( - index = 108, + index = 107, label = "N2H4 + N2O4 <=> HONO + NH2NHNO2", degeneracy = 1, kinetics = Arrhenius(A=(1.39e+02, 'cm^3/(mol*s)'), n=2.62, Ea=(13112, 'cal/mol'), T0=(1, 'K'), @@ -2115,7 +2135,7 @@ ) entry( - index = 109, + index = 108, label = "N2H4 + ONONO2 <=> HNO3 + NH2NHNO", degeneracy = 1, kinetics = Arrhenius(A=(4.7e+14, 'cm^3/(mol*s)','+|-',6.1e+13), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), @@ -2134,7 +2154,7 @@ ) entry( - index = 110, + index = 109, label = "NH2NHNO <=> N2H3 + NO", degeneracy = 1, kinetics = Arrhenius(A=(6.24e+15, 's^-1'), n=-0.15, Ea=(35611, 'cal/mol'), T0=(1, 'K'), @@ -2150,7 +2170,7 @@ ) entry( - index = 111, + index = 110, label = "N2H3 + NO2 <=> N2H2 + HONO", degeneracy = 1, kinetics = Arrhenius(A=(2.40e+55, 'cm^3/(mol*s)'), n=-16.7, Ea=(-14397, 'cal/mol'), T0=(1, 'K'), @@ -2168,7 +2188,7 @@ ) entry( - index = 112, + index = 111, label = "N2H3 + NO2 <=> N2H2 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(5.12e+07, 'cm^3/(mol*s)'), n=-0.2, Ea=(-2736, 'cal/mol'), T0=(1, 'K'), @@ -2186,7 +2206,7 @@ ) entry( - index = 113, + index = 112, label = "N2H3 + NO2 <=> N2H3O + NO", degeneracy = 1, kinetics = Arrhenius(A=(6.14e+00, 'cm^3/(mol*s)'), n=2.8, Ea=(-8853, 'cal/mol'), T0=(1, 'K'), @@ -2204,7 +2224,7 @@ ) entry( - index = 114, + index = 113, label = "N2H3 + N2O4 <=> NH2NHNO2 + NO2", degeneracy = 1, kinetics = Arrhenius(A=(1.10e+10, 'cm^3/(mol*s)'), n=0.87, Ea=(11772, 'cal/mol'), T0=(1, 'K'), @@ -2219,7 +2239,7 @@ ) entry( - index = 115, + index = 114, label = "N2H3 + N2O4 <=> N2H2 + HONO + NO2", degeneracy = 1, kinetics = Arrhenius(A=(8.55e+10, 'cm^3/(mol*s)'), n=0.74, Ea=(11707, 'cal/mol'), T0=(1, 'K'), @@ -2234,7 +2254,7 @@ ) entry( - index = 116, + index = 115, label = "N2H3 + N2O4 <=> NH2NHONO + NO2", degeneracy = 1, kinetics = Arrhenius(A=(4.54e+13, 'cm^3/(mol*s)'), n=0.76, Ea=(15960, 'cal/mol'), T0=(1, 'K'), @@ -2249,7 +2269,7 @@ ) entry( - index = 117, + index = 116, label = "N2H3 + N2O4 <=> N2H3O + N2O3", degeneracy = 1, kinetics = Arrhenius(A=(3.69e+11, 'cm^3/(mol*s)'), n=0.87, Ea=(8047.4, 'cal/mol'), T0=(1, 'K'), @@ -2264,7 +2284,7 @@ ) entry( - index = 118, + index = 117, label = "N2H3O <=> NH3 + NO", degeneracy = 1, kinetics = Arrhenius(A=(2.86e+22, 's^-1'), n=-2.80, Ea=(79296, 'cal/mol'), T0=(1, 'K'), @@ -2281,24 +2301,32 @@ ) entry( - index = 119, - label = "N2H3O <=> NH2 + HNO", - degeneracy = 1, - kinetics = Arrhenius(A=(9.12e+33, 's^-1'), n=-6.68, Ea=(35217, 'cal/mol'), T0=(1, 'K'), - Tmin=(300, 'K'), Tmax=(3000, 'K')), + index = 118, + label = "NH2 + HNO <=> N2H3O", + kinetics = PDepArrhenius( + pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius = [ + Arrhenius(A=(2.17e+32, 'cm^3/(mol*s)'), n=-8.34, Ea=(-3237, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.86e+33, 'cm^3/(mol*s)'), n=-8.33, Ea=(-3239, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.04e+34, 'cm^3/(mol*s)'), n=-8.34, Ea=(-3309, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.92e+35, 'cm^3/(mol*s)'), n=-8.36, Ea=(-3474, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.85e+36, 'cm^3/(mol*s)'), n=-8.40, Ea=(-3821, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.22e+37, 'cm^3/(mol*s)'), n=-8.46, Ea=(-4416, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), elementary_high_p = True, - shortDesc = u"""[Lin2014b]""", + shortDesc = u"""[Lin2009c]""", longDesc = u""" -Part of the "N2H4 + N2O4" subset -k15, p. 284 -T range: 300-3000 K, P = 1 atm -calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty +k2, Table II +CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p) + +Also available from [Lin2014b], k15, p. 284, T range: 300-3000 K, P = 1 atm, CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) """, ) entry( - index = 120, + index = 119, label = "N2H3O <=> NH2NO + H", degeneracy = 1, kinetics = Arrhenius(A=(1.57e+34, 's^-1'), n=-6.63, Ea=(44953, 'cal/mol'), T0=(1, 'K'), @@ -2315,7 +2343,7 @@ ) entry( - index = 121, + index = 120, label = "N2H2 + NO2 <=> HONO + NNH", degeneracy = 1, kinetics = MultiArrhenius( @@ -2335,7 +2363,7 @@ ) entry( - index = 122, + index = 121, label = "N2H2 + N2O4 <=> HONO + NO2 + NNH", degeneracy = 1, kinetics = Arrhenius(A=(8.79e+00, 'cm^3/(mol*s)'), n=3.10, Ea=(28787, 'cal/mol'), T0=(1, 'K'), @@ -2351,7 +2379,7 @@ ) entry( - index = 123, + index = 122, label = "N2H2 + N2O4 <=> HONO + HNO2 + N2", degeneracy = 1, kinetics = Arrhenius(A=(2.38e-02, 'cm^3/(mol*s)'), n=3.90, Ea=(13360, 'cal/mol'), T0=(1, 'K'), @@ -2366,6 +2394,17 @@ """, ) +entry( + index = 123, + label = "N2H2 + O <=> NNH + OH", + kinetics = Arrhenius(A=(1.11e08, 'cm^3/(mol*s)'), n=1.62, Ea=(805, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", + longDesc = +u""" +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +""", +) + entry( index = 124, label = "N2H2 + OH <=> NNH + H2O", @@ -2536,7 +2575,7 @@ ) entry( - index = 1000, + index = 134, label = "CH3 + NO2 <=> CH3O + NO", degeneracy = 1, kinetics = Arrhenius(A=(4.0e+13, 'cm^3/(mol*s)'), n=-0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2549,7 +2588,7 @@ ) entry( - index = 134, + index = 135, label = "CH3O + CH4 <=> CH3OH + CH3", degeneracy = 1, kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(16900, 'cal/mol'), T0=(1, 'K')), @@ -2564,7 +2603,7 @@ ) entry( - index = 135, + index = 136, label = "CH3O + NO2 <=> CH2O + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(4.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(6700, 'cal/mol'), T0=(1, 'K')), @@ -2579,7 +2618,7 @@ ) entry( - index = 136, + index = 137, label = "CH3O + NO <=> CH2O + HNO", degeneracy = 1, kinetics = Arrhenius(A=(6.3e+11, 'cm^3/(mol*s)'), n=0, Ea=(5600, 'cal/mol'), T0=(1, 'K')), @@ -2594,7 +2633,7 @@ ) entry( - index = 137, + index = 138, label = "CH4 + NO <=> CH3 + HNO", degeneracy = 1, kinetics = Arrhenius(A=(7.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(65600, 'cal/mol'), T0=(1, 'K')), @@ -2609,7 +2648,7 @@ ) entry( - index = 138, + index = 139, label = "CH4 + NO <=> CH3 + HON", degeneracy = 1, kinetics = Arrhenius(A=(1.8e+15, 'cm^3/(mol*s)'), n=0, Ea=(76300, 'cal/mol'), T0=(1, 'K')), @@ -2623,25 +2662,6 @@ """, ) -entry( - index = 139, - label='NH2 + HNO <=> NH3 + NO', - kinetics=Arrhenius(A=(5.9e+02, 'cm^3/(mol*s)'), n=2.950, Ea=(-3469, 'cal/mol'), T0=(1, 'K')), - shortDesc=u"""[Glarborg2021]""", - longDesc= -u"""Reaction 7, Table 2, Source: [Glarborg2021], Experimental work re-interpreted using direct measurments from -[Altinay&Macdonald2015]. New parameters obtained with the predicted rate expressions by [ShuchengXu & M.C.Lin2009] -the potential energy surface of this reaction has been computed by single-point calculations at the -CCSD(T)/6-311+G(3df,2p) level based on geometries optimized at the CCSD/6-311++G(d,p) level. -Previously taken from [Lin1996a] in reverse. -Reaction Part of the "Thermal de-NOx" mechanism - k1 on p. 7519 - T range: 300-5000 K - calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory - Added as a training reaction to H_Abstraction -""", -) - entry( index = 140, label = 'NH2 + NO <=> NNH + OH', @@ -2649,9 +2669,11 @@ T0=(1, 'K')), shortDesc =u"""[Glarborg2021]""", longDesc = -u"""Reaction 5a, Table 2,Source: [Glarborg2021]. Experimental work re-interpreted using direct measurements from -[Altinay&Macdonald2015]. Original information taken from [Song&Golden2001] Shock tube experiments were -performed behind reflected shockwaves in a stainless steel shock tube. Rates were calculated using their branching +u""" +Reaction 5a, Table 2 +Experimental work re-interpreted using direct measurements from [Altinay&Macdonald2015]. +Original information taken from [Song&Golden2001] Shock tube experiments were +performed behind reflected shockwaves in a stainless steel shock tube. Rates were calculated using their branching ratio results data and the overall rate coefficient. Previously taken from [Lin1999a] @@ -2667,13 +2689,14 @@ T0=(1, 'K')), shortDesc = u"""[Glarborg2021]""", longDesc = -u"""Reaction 5b, Table 2,Source: [Glarborg2021]. Experimental work re-interpreted using direct measurements from -[Altinay&Macdonald2015]. Original information taken from [Song&Golden2001] Shock tube experiments were -performed behind reflected shockwaves in a stainless steel shock tube. Rates were calculated using their branching -ratio results data and the overall rate coefficient. +u""" +Reaction 5b, Table 2. Experimental work re-interpreted using direct measurements from [Altinay&Macdonald2015]. +Original information taken from [Song&Golden2001]. Shock tube experiments were performed behind reflected shockwaves +in a stainless steel shock tube. Rates were calculated using their branching ratio results data and the overall rate +coefficient. -Previously taken from [Lin1999a]. -Part of the "Thermal de-NOx" mechanism k1b T range: 300-2500 K +Also available from [Lin1999a]. +Part of the "Thermal de-NOx" mechanism """, ) @@ -2681,15 +2704,16 @@ index = 142, label = "NH2 + NO <=> N2O + H2", degeneracy = 1, - kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)','*|/',2), n=0, Ea=(15700, 'cal/mol'), T0=(1, 'K'), Tmin=(1680, 'K'), Tmax=(2850, 'K')), - shortDesc = u"""[Hanson1981]""", + kinetics = Arrhenius(A=(4.52e+01, 'cm^3/(mol*s)'), n=2.056, Ea=(1879, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Klippenstein2000]""", longDesc = u""" Part of the "Thermal de-NOx" mechanism -k2 -Uncertainty: +100%, -70% -T range: 1680-2850 K -Shocktube measurement + +Fitted to a three-param Arrhenius expression manually from Fig. 12 in [Klippenstein2000] + +Also available from [Hanson1981], k2, Uncertainty: +100%, -70%, Shocktube measurement (ref 35 in [Klippenstein2000]), +but [Klippenstein2000] claim that the [Hanson1981] rate is too high by 2-3 orders of magnitude. """, ) @@ -2702,9 +2726,12 @@ longDesc = u""" Part of the "Thermal de-NOx" mechanism -calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level + +Miller2011 applied VRC-TST with CASPT2(7e,6o)/aug-cc-pVDZ energies: + kinetics = Arrhenius(A=(1.8e+14, 'cm^3/(mol*s)','*|/',3), n=-0.351, Ea=(-244, 'cal/mol'), T0=(1, 'K')), Also available from [Hanson1981], k3, Shock Tube, Uncertainty: +200%, -70%, T range: 1680-2850 K: kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K'), Tmin=(1680, 'K'), Tmax=(2850, 'K')), +Also available from [Baulch2005], p. 937 """, ) @@ -2717,7 +2744,7 @@ longDesc = u""" Part of the "Thermal de-NOx" mechanism -calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level +calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC level Also availabvle from [Bozzelli1994]: kinetics = Arrhenius(A=(6.1e+13, 'cm^3/(mol*s)'), n=-0.50, Ea=(120, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(4000, 'K')), T range: 300-4000 K, k2a, QRRK @@ -2726,14 +2753,14 @@ entry( index = 145, - label="NH2 + O2 <=> H2NO + O", + label="NH2 + O2 <=> NH2O + O", degeneracy=1, kinetics=Arrhenius(A=(2.6e+11, 'cm^3/(mol*s)'), n=0.4872, Ea=(29050, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[Miller2011]""", longDesc= u""" Part of the "Thermal de-NOx" mechanism - calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level + calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC level """, ) @@ -2746,7 +2773,7 @@ longDesc= u""" Part of the "Thermal de-NOx" mechanism - calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level + calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC level """, ) @@ -2774,30 +2801,32 @@ index = 148, label = "NH2 + OH <=> NH + H2O", degeneracy = 1, - kinetics = Arrhenius(A=(2.84e+06, 'cm^3/(mol*s)'), n=1.97, Ea=(-2246, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Klippenstein2009a]""", + kinetics = Arrhenius(A=(4.04e+04, 'cm^3/(mol*s)'), n=2.52, Ea=(-616, 'cal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(2000, 'K')), + shortDesc = u"""[Sarathy2020]""", longDesc = u""" Part of the "Thermal de-NOx" mechanism -Table 3, p. 10245 -T range: 300-2500 K -calculated at the (CCSD(T) and CAS+1+2+QC level -Train! +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) + +Both [Sarathy2020] and [Klippenstein2009a] reduced Ea by 2 kcal/mol +since the computed rates were significantly lower than experimental data. + +Also available from [Klippenstein2009a], Table 3, p. 10245, calculated at the CCSD(T) and CAS+1+2+QC level: + kinetics = Arrhenius(A=(2.84e+06, 'cm^3/(mol*s)'), n=1.97, Ea=(-2246, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), """, ) entry( index = 149, label='NH3 + O <=> NH2 + OH', - kinetics=Arrhenius(A=(4.43e+02, 'cm^3/(mol*s)'), n=3.180, Ea=(6739.9, 'cal/mol'), T0=(1, 'K'), - Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics=Arrhenius(A=(4.430e+02, 'cm^3/(mol*s)'), n=3.180, Ea=(6739.9, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc=u"""[Stagni2020]""", longDesc= -u"""Reaction 4, Table 1, Source: [Stagni2020].The rate of reaction was calculated with CCSD(T) level of theory -performed using Molpro 2010. Electronic structure calculations were performed determining structures and vibrational -frequencies at the M06-2X/aug-cc-pVTZ level and energies at the unrestricted CCSDIJT)/aug-cc-pVTZ level, corrected for -basis set size effect with the change of density fitted (DF) MP2 energies computed using aug-cc-pVQZ and aug-cc-pVTZ -basis sets. +u""" +Reaction 4, Table 1 +CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ Previously taken from [Klippenstein2009a]. @@ -2812,9 +2841,10 @@ entry( index = 150, - label = "NH2OH + OH <=> HNOH + H2O", + label = "NH2OH + OH <=> NHOH + H2O", degeneracy = 1, - kinetics = Arrhenius(A=(1.54e+04, 'cm^3/(mol*s)'), n=2.61, Ea=(-3537, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.54e+04, 'cm^3/(mol*s)'), n=2.61, Ea=(-3537, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2828,9 +2858,10 @@ entry( index = 151, - label = "NH2OH + OH <=> H2NO + H2O", + label = "NH2OH + OH <=> NH2O + H2O", degeneracy = 1, - kinetics = Arrhenius(A=(1.53e+05, 'cm^3/(mol*s)'), n=2.28, Ea=(-1296, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.53e+05, 'cm^3/(mol*s)'), n=2.28, Ea=(-1296, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2844,9 +2875,10 @@ entry( index = 152, - label = "NH2OH + NH2 <=> HNOH + NH3", + label = "NH2OH + NH2 <=> NHOH + NH3", degeneracy = 1, - kinetics = Arrhenius(A=(1.08e-01, 'cm^3/(mol*s)'), n=4.00, Ea=(-97, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.08e-01, 'cm^3/(mol*s)'), n=4.00, Ea=(-97, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2860,9 +2892,10 @@ entry( index = 153, - label = "NH2OH + NH2 <=> H2NO + NH3", + label = "NH2OH + NH2 <=> NH2O + NH3", degeneracy = 1, - kinetics = Arrhenius(A=(9.45e+00, 'cm^3/(mol*s)'), n=3.42, Ea=(-1013, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(9.45e+00, 'cm^3/(mol*s)'), n=3.42, Ea=(-1013, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2876,9 +2909,10 @@ entry( index = 154, - label = "NH2OH + NH <=> HNOH + NH2", + label = "NH2OH + NH <=> NHOH + NH2", degeneracy = 1, - kinetics = Arrhenius(A=(2.91e-03, 'cm^3/(mol*s)'), n=4.40, Ea=(1564, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(2.91e-03, 'cm^3/(mol*s)'), n=4.40, Ea=(1564, 'cal/mol'), + T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2892,9 +2926,10 @@ entry( index = 155, - label = "NH2OH + NH <=> H2NO + NH2", + label = "NH2OH + NH <=> NH2O + NH2", degeneracy = 1, - kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), + T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2902,49 +2937,15 @@ Table 3, p. 10245 T range: 400-2500 K calculated at the (CCSD(T) and CAS+1+2+QC level -Train! """, ) entry( index = 156, - label = "NH + OH <=> H2O + N", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.59e+07, 'cm^6/(mol^2*s)'), n=1.737, Ea=(-576, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = -u""" -Part of the "Thermal de-NOx" mechanism -Table 3, p. 10245 -T range: 200-2500 K -calculated at the (CCSD(T) and CAS+1+2+QC level -Train! -""", -) - -entry( - index = 157, - label = "NH + OH <=> HNO + H", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(3.25e+14, 'cm^6/(mol^2*s)'), n=-0.376, Ea=(-46, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = -u""" -Part of the "Thermal de-NOx" mechanism -Table 3, p. 10245 -T range: 200-2500 K -calculated at the (CCSD(T) and CAS+1+2+QC level -""", -) - -entry( - index = 158, label = "NH + NH <=> N2H2", degeneracy = 1, - kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'), T0=(1, 'K'), - Tmin=(200, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), elementary_high_p = True, shortDesc = u"""[Klippenstein2009a]""", longDesc = @@ -2958,10 +2959,11 @@ ) entry( - index = 159, + index = 157, label = "NH + NH <=> NH2 + N", degeneracy = 1, - kinetics = Arrhenius(A=(5.66e-01, 'cm^3/(mol*s)'), n=3.88, Ea=(342, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(5.66e-01, 'cm^3/(mol*s)'), n=3.88, Ea=(342, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2974,17 +2976,17 @@ ) entry( - index = 160, - label = "NH2 + NH <=> N2H2 + H", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(4.26e+14, 'cm^6/(mol^2*s)'), n=-0.272, Ea=(-78, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=158, + label="NH2 + NH <=> N2H2 + H", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(4.26e+14, 'cm^6/(mol^2*s)'), n=-0.272, Ea=(-78, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 -T range: 200-2500 K calculated at the (CCSD(T) and CAS+1+2+QC level Also available from [Hanson1990a]: kinetics = Arrhenius(A=(1.50e+15, 'cm^3/(mol*s)'), n=-0.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -2993,12 +2995,13 @@ ) entry( - index = 161, - label = "NH2 + NH <=> NH3 + N", - degeneracy = 1, - kinetics = Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=159, + label="NH2 + NH <=> NH3 + N", + degeneracy=1, + kinetics=Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 @@ -3009,29 +3012,31 @@ ) entry( - index = 162, - label = "NH2 + NH2 <=> N2H2 + H2", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(1.74e+08, 'cm^6/(mol^2*s)'), n=1.02, Ea=(11784, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=160, + label="NH2 + NH2 <=> N2H2 + H2", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(1.74e+08, 'cm^6/(mol^2*s)'), n=1.02, Ea=(11784, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 T range: 500-2500 K -calculated at the (CCSD(T) and CAS+1+2+QC level +calculated at the CCSD(T) and CAS+1+2+QC level """, ) entry( - index = 163, - label = "NH2 + NH2 <=> H2NN(S) + H2", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(7.17e+04, 'cm^6/(mol^2*s)'), n=1.88, Ea=(8803, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=161, + label="NH2 + NH2 <=> H2NN(S) + H2", + degeneracy=1, + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(7.17e+04, 'cm^6/(mol^2*s)'), n=1.88, Ea=(8803, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 @@ -3041,17 +3046,18 @@ ) entry( - index = 164, - label = "NH2 + NH2 <=> NH3 + NH", - degeneracy = 1, - kinetics = Arrhenius(A=(5.64e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(552, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Klippenstein2009a]""", - longDesc = + index=162, + label="NH2 + NH2 <=> NH3 + NH", + degeneracy=1, + kinetics=Arrhenius(A=(5.64e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(552, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 T range: 300-2500 K -calculated at the (CCSD(T) and CAS+1+2+QC level +calculated at the CCSD(T) and CAS+1+2+QC level Also available from [Hanson1990a]: kinetics = Arrhenius(A=(5.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), R12 in Table 1, p. 521, T range: 2200-2800 K, Shock Tube @@ -3062,10 +3068,9 @@ ) entry( - index = 165, + index = 163, label='NH3 + H <=> NH2 + H2', - kinetics=Arrhenius(A=(6.4e+05, 'cm^3/(mol*s)'), n=2.390, Ea=(10171, 'cal/mol'), - T0=(1, 'K')), + kinetics=Arrhenius(A=(6.4e+05, 'cm^3/(mol*s)'), n=2.390, Ea=(10171, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[Glarborg2021]""", longDesc= u"""Reaction 10, Table 2,Source: [Glarborg2021]. Experimental work re-interpreted using direct measurements from @@ -3087,10 +3092,9 @@ ) entry( - index = 167, + index = 164, label='NH3 + OH <=> NH2 + H2O ', - kinetics=Arrhenius(A=(2.0e+06, 'cm^3/(mol*s)'), n=2.040, Ea=(566, 'cal/mol'), - T0=(1, 'K')), + kinetics=Arrhenius(A=(2.0e+06, 'cm^3/(mol*s)'), n=2.040, Ea=(566, 'cal/mol'), T0=(1, 'K')), shortDesc= u"""[Glarborg2021]""", longDesc= u"""Reaction 12, Table 2,Source: [Glarborg2021]. Experimental work re-interpreted using direct measurements from @@ -3110,10 +3114,11 @@ ) entry( - index = 168, + index = 165, label = "NH3 + NO2 <=> NH2 + HNO2", degeneracy = 1, - kinetics = Arrhenius(A=(4.91e+00, 'cm^3/(mol*s)'), n=3.41, Ea=(29880, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + kinetics = Arrhenius(A=(4.91e+00, 'cm^3/(mol*s)'), n=3.41, Ea=(29880, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), shortDesc = u"""[Lin1996a]""", longDesc = u""" @@ -3125,14 +3130,15 @@ ) entry( - index = 169, - label = "NH2 + HONO <=> NH3 + NO2", - degeneracy = 1, - kinetics = Arrhenius(A=(6.4e+03, 'cm^3/(mol*s)'), n=2.340, Ea=(-3200, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Glarborg2022]""", - longDesc = + index=166, + label="NH2 + HONO <=> NH3 + NO2", + kinetics=Arrhenius(A=(6.4e+03, 'cm^3/(mol*s)'), n=2.340, Ea=(-3200, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Glarborg2022]""", + longDesc= u""" Part of the "Thermal de-NOx" mechanism +Also available from [Lin1997c] Glarborg slightly adjusted the rate by Lin to agree with a rate experiment Available in reverse from [Lin1996a] @@ -3152,18 +3158,18 @@ ) entry( - index = 170, + index = 167, label = "NH3 + NO3 <=> HNO3 + NH2", degeneracy = 1, kinetics = PDepArrhenius( - pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), - arrhenius = [ - Arrhenius(A=(2.57e+00, 'cm^3/(mol*s)'), n=3.61, Ea=(964, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(5.67e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(1598, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(4.61e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(1691, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(4.06e+00, 'cm^3/(mol*s)'), n=3.57, Ea=(1689, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(3.85e+00, 'cm^3/(mol*s)'), n=3.58, Ea=(1679, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(3.63e+00, 'cm^3/(mol*s)'), n=3.59, Ea=(1669, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + pressures=([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius=[ + Arrhenius(A=(2.57e+00, 'cm^3/(mol*s)'), n=3.61, Ea=(964, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.67e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(1598, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.61e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(1691, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.06e+00, 'cm^3/(mol*s)'), n=3.57, Ea=(1689, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.85e+00, 'cm^3/(mol*s)'), n=3.58, Ea=(1679, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.63e+00, 'cm^3/(mol*s)'), n=3.59, Ea=(1669, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), ], ), shortDesc = u"""[Lin2010c]""", @@ -3178,18 +3184,18 @@ ) entry( - index = 171, - label = "HNO3 + NH2 <=> H2NO + HONO", + index = 168, + label = "HNO3 + NH2 <=> NH2O + HONO", degeneracy = 1, kinetics = PDepArrhenius( pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'), arrhenius = [ - Arrhenius(A=(8.91e+04, 'cm^3/(mol*s)'), n=2.00, Ea=(24641, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(1.36e+07, 'cm^3/(mol*s)'), n=1.40, Ea=(26390, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(5.09e+08, 'cm^3/(mol*s)'), n=0.99, Ea=(28353, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(1.73e+08, 'cm^3/(mol*s)'), n=1.17, Ea=(29562, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(7.17e+04, 'cm^3/(mol*s)'), n=2.19, Ea=(29870, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - Arrhenius(A=(3.46e-02, 'cm^3/(mol*s)'), n=4.04, Ea=(28946, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.91e+04, 'cm^3/(mol*s)'), n=2.00, Ea=(24641, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.36e+07, 'cm^3/(mol*s)'), n=1.40, Ea=(26390, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.09e+08, 'cm^3/(mol*s)'), n=0.99, Ea=(28353, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.73e+08, 'cm^3/(mol*s)'), n=1.17, Ea=(29562, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.17e+04, 'cm^3/(mol*s)'), n=2.19, Ea=(29870, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.46e-02, 'cm^3/(mol*s)'), n=4.04, Ea=(28946, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), ], ), shortDesc = u"""[Lin2010c]""", @@ -3203,10 +3209,9 @@ ) entry( - index = 172, + index = 169, label='NH2 + NO2 <=> N2O + H2O', - kinetics=Arrhenius(A=(4.3e+17, 'cm^3/(mol*s)'), n=-1.874, Ea=(588, 'cal/mol'), - T0=(1, 'K')), + kinetics=Arrhenius(A=(4.3e+17, 'cm^3/(mol*s)'), n=-1.874, Ea=(588, 'cal/mol'), T0=(1, 'K')), shortDesc=u"""[Glarborg2022]""", longDesc= u""" @@ -3228,10 +3233,9 @@ ) entry( - index = 173, - label = 'NH2 + NO2 <=> H2NO + NO', - kinetics = Arrhenius(A=(8.6e+11, 'cm^3/(mol*s)'), n=0.11, Ea=(-1186, 'cal/mol'), - T0=(1, 'K')), + index = 170, + label = 'NH2 + NO2 <=> NH2O + NO', + kinetics = Arrhenius(A=(8.6e+11, 'cm^3/(mol*s)'), n=0.11, Ea=(-1186, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Glarborg2018]""", longDesc = u""" @@ -3253,7 +3257,7 @@ ) entry( - index = 174, + index = 171, label = "NH2 + NO2 <=> HNNO + OH", degeneracy = 1, duplicate = True, @@ -3279,12 +3283,12 @@ ) entry( - index = 175, + index = 172, label = "NO2 <=> NO + O", degeneracy = 1, kinetics = Lindemann( - arrheniusHigh = Arrhenius(A=(3.98e+14, 's^-1'), n=0, Ea=(71700, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), - arrheniusLow = Arrhenius(A=(3.98e+15, 'cm^3/(mol*s)'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K'))), + arrheniusHigh=Arrhenius(A=(3.98e+14, 's^-1'), n=0, Ea=(71700, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), + arrheniusLow=Arrhenius(A=(3.98e+15, 'cm^3/(mol*s)'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K'))), elementary_high_p = True, shortDesc = u"""[Hanson1997]""", longDesc = @@ -3297,10 +3301,11 @@ ) entry( - index = 176, + index = 173, label = "NO2 + NO2 <=> NO + NO + O2", degeneracy = 1, - kinetics = Arrhenius(A=(4.51e+12, 'cm^3/(mol*s)'), n=0, Ea=(27600, 'cal/mol'), T0=(1, 'K'), Tmin=(625, 'K'), Tmax=(2100, 'K')), + kinetics = Arrhenius(A=(4.51e+12, 'cm^3/(mol*s)'), n=0, Ea=(27600, 'cal/mol'), + T0=(1, 'K'), Tmin=(625, 'K'), Tmax=(2100, 'K')), shortDesc = u"""[Lin1998b]""", longDesc = u""" @@ -3311,10 +3316,11 @@ ) entry( - index = 177, + index = 174, label = "NO2 + NO2 <=> NO3 + NO", degeneracy = 1, - kinetics = Arrhenius(A=(1.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(25800, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), + kinetics = Arrhenius(A=(1.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(25800, 'cal/mol'), + T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), shortDesc = u"""[Hanson1997]""", longDesc = u""" @@ -3325,7 +3331,7 @@ ) entry( - index = 178, + index = 175, label = "HONO + NO2 <=> HNO3 + NO", degeneracy = 1, duplicate = True, @@ -3348,7 +3354,7 @@ ) entry( - index = 179, + index = 176, label = "HNO + NO2 <=> HONO + NO", degeneracy = 1, kinetics = Arrhenius(A=(7.847e+02, 'cm^3/(mol*s)'), n=3.1, Ea=(3882, 'cal/mol'), @@ -3368,7 +3374,7 @@ ) entry( - index = 180, + index = 177, label = "N2O + H <=> N2 + OH", degeneracy = 1, kinetics = Arrhenius(A=(6.4e+07, 'cm^3/(mol*s)'), n=1.835, Ea=(13492, 'cal/mol'), T0=(1, 'K')), @@ -3384,10 +3390,11 @@ ) entry( - index = 181, + index = 178, label = "N2O + CO <=> N2 + CO2", degeneracy = 1, - kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(20330, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(20330, 'cal/mol'), + T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Herron1991]""", longDesc = u""" @@ -3398,10 +3405,11 @@ ) entry( - index = 182, + index = 179, label = "NO2 + HCO <=> CO + HONO", degeneracy = 1, - kinetics = Arrhenius(A=(1.24e+23, 'cm^3/(mol*s)'), n=-3.29, Ea=(2355, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + kinetics = Arrhenius(A=(1.24e+23, 'cm^3/(mol*s)'), n=-3.29, Ea=(2355, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Lin1990]""", longDesc = u""" @@ -3412,10 +3420,11 @@ ) entry( - index = 183, + index = 180, label = "HONO + H <=> H2 + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), + kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), shortDesc = u"""[Lin1997a]""", longDesc = u""" @@ -3427,11 +3436,12 @@ ) entry( - index = 184, + index = 181, label = "NO <=> N + O", degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(9.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(148000, 'cal/mol'), T0 = (1, 'K'), Tmin=(2400, 'K'), Tmax=(6200, 'K')), + arrheniusLow = Arrhenius(A=(9.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(148000, 'cal/mol'), + T0=(1, 'K'), Tmin=(2400, 'K'), Tmax=(6200, 'K')), efficiencies={'N#N': 1.5, 'O=C=O': 2.5}), shortDesc = u"""[Herron1991]""", longDesc = @@ -3444,10 +3454,11 @@ ) entry( - index = 185, + index = 182, label = "NO2 + HCO <=> H + CO2 + NO", degeneracy = 1, - kinetics = Arrhenius(A=(8.39e+15, 'cm^3/(mol*s)'), n=-0.75, Ea=(1930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + kinetics = Arrhenius(A=(8.39e+15, 'cm^3/(mol*s)'), n=-0.75, Ea=(1930, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Lin1990]""", longDesc = u""" @@ -3458,41 +3469,11 @@ ) entry( - index = 186, - label = "HNO + H <=> NO + H2", - degeneracy = 1, - kinetics = Arrhenius(A=(4.46e+11, 'cm^3/(mol*s)'), n=0.720, Ea=(655, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""[Page1992]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 200-3000 K -calculations done at the CASSCF//(CASSCF and CISD) levels of theory -Also available (in reverse direction) from Tando and Asaba 1976, as reported by [Herron1991] in T range: 2020-3250 K: - kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(56500, 'cal/mol'), T0=(1, 'K')), -Added as a training reaction to H_Abstraction -""", -) - -entry( - index = 187, + index = 183, label = "HONO + H <=> OH + HNO", degeneracy = 1, - kinetics = Arrhenius(A=(5.64e+10, 'cm^3/(mol*s)'), n=0.86, Ea=(4970, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), - shortDesc = u"""[Lin1997a]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 300-3500 K -G2 and BAC-MP4 -""", -) - -entry( - index = 188, - label = "HONO + H <=> H2O + NO", - degeneracy = 1, - kinetics = Arrhenius(A=(8.13e+06, 'cm^3/(mol*s)'), n=1.89, Ea=(3847, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), + kinetics = Arrhenius(A=(5.64e+10, 'cm^3/(mol*s)'), n=0.86, Ea=(4970, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')), shortDesc = u"""[Lin1997a]""", longDesc = u""" @@ -3503,10 +3484,11 @@ ) entry( - index = 189, + index = 184, label = "HONO + HONO <=> H2O + NO2 + NO", degeneracy = 1, - kinetics = Arrhenius(A=(3.49e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(12140, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), + kinetics = Arrhenius(A=(3.49e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(12140, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')), shortDesc = u"""[Lin1998c]""", longDesc = u""" @@ -3517,10 +3499,11 @@ ) entry( - index = 190, + index = 185, label = "HNO3 + H <=> H2 + NO3", degeneracy = 1, - kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin1997b]""", longDesc = u""" @@ -3532,10 +3515,11 @@ ) entry( - index = 191, + index = 186, label = "HNO3 + H <=> OH + HONO", degeneracy = 1, - kinetics = Arrhenius(A=(3.82e+05, 'cm^3/(mol*s)'), n=2.30, Ea=(6977, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(3.82e+05, 'cm^3/(mol*s)'), n=2.30, Ea=(6977, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin1997b]""", longDesc = u""" @@ -3547,10 +3531,11 @@ ) entry( - index = 192, + index = 187, label = "HNO3 + H <=> H2O + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(6.08e+01, 'cm^3/(mol*s)'), n=3.29, Ea=(6286, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(6.08e+01, 'cm^3/(mol*s)'), n=3.29, Ea=(6286, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin1997b]""", longDesc = u""" @@ -3561,85 +3546,74 @@ ) entry( - index = 193, - label = "HNNO2 <=> N2O + OH", - degeneracy = 1, - kinetics = Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), - Tmin=(500, 'K'), Tmax=(2000, 'K')), - elementary_high_p = True, - shortDesc = u"""[Lin1998d]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 500-2000 K -calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory -k1b_inf, p. 8892 -k_inf was taken. the study also reports k_200atm and k_1atm. -""", -) + index=188, + label="HNNO2 <=> NO2 + NH", + kinetics=Arrhenius(A=(1.00e+15, 's^-1'), n=0, Ea=(38160, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + elementary_high_p=True, + shortDesc=u"""[Lin1998d]""", + longDesc= + u""" + Part of the "NOx" subset + k1a,inf + B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) -entry( - index = 194, - label = "NH + NO2 <=> HNNO2", - degeneracy = 1, - kinetics = Arrhenius(A=(1.42e+16, 'cm^3/(mol*s)'), n=-0.75, Ea=(1226, 'cal/mol'), T0=(1, 'K'), - Tmin=(500, 'K'), Tmax=(3000, 'K')), - elementary_high_p = True, - shortDesc = u"""[Lin1998d]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 500-3000 K -calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory -k3a, p. 8893 -No stabilization at low pressures, only K3a_inf is given (k3a_low = 0) -reverse rate also available from the same study (k1a) -Added as a training reaction to Birad_R_Recombination -""", + [Lin1998d] gave k1a,inf and k1a,1atm. We can fit it into Lindemann form: + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(1.00e+15, 's^-1'), n=0, Ea=(38160, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + # arrheniusLow=Arrhenius(A=(6.09e+44, 's^-1'), n=-9.92, Ea=(46900, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), # given in s^-1 units, converted below + arrheniusLow=Arrhenius(A=(5.06e+40, 'cm^3/(mol*s)'), n=-9.92, Ea=(46900, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), + arrheniusLow (k1a,1atm) was given in s^-1 units, here multiplied by P/RT where P=1bar to get to cm^3/(mol*s) units + P/RT = 12.0e+03 cm^3/(mol*K) / T + """, ) entry( - index = 195, - label = "NH + NO2 <=> N2O + OH", - degeneracy = 1, - kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(2.08e+13, 'cm^6/(mol^2*s)'), n=-0.49, Ea=(715, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K'))), - shortDesc = u"""[Lin1998d]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 500-3000 K -calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory -k3b, p. 8893 -No production of N2O at the high pressure limit (k3b_inf = 0) -""", + index=189, + label="HNNO2 <=> N2O + OH", + kinetics=Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + elementary_high_p=True, + shortDesc=u"""[Lin1998d]""", + longDesc= + u""" + Part of the "NOx" subset + k1b,inf + + [Lin1998d] gave k1a,inf and k1a,1atm. We can fit it into Lindemann form: + kinetics=Lindemann( + arrheniusHigh=Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + # arrheniusLow=Arrhenius(A=(1.36e+54, 's^-1'), n=-13.16, Ea=(44241, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), # given in s^-1 units, converted below + arrheniusLow=Arrhenius(A=(1.13e+50, 'cm^3/(mol*s)'), n=-13.16, Ea=(44241, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), + arrheniusLow (k1a,1atm) was given in s^-1 units, here multiplied by P/RT where P=1bar to get to cm^3/(mol*s) units + P/RT = 12.0e+03 cm^3/(mol*K) / T + + """, ) entry( - index = 196, - label = "NH + NO2 <=> HNO + NO", - degeneracy = 1, - kinetics = Arrhenius(A=(1.25e+06, 'cm^3/(mol*s)'), n=1.96, Ea=(2345, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""[Lin1998d]""", - longDesc = + index=190, + label="NO2 + NH <=> HNO + NO", + degeneracy=1, + kinetics=Arrhenius(A=(1.25e+06, 'cm^3/(mol*s)'), n=1.96, Ea=(2345, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[Lin1998d]""", + longDesc= u""" Part of the "NOx" subset -T range: 300-3000 K calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory k4, p. 8894 """, ) entry( - index = 197, - label = "HCO + HNO <=> CH2O + NO", - degeneracy = 1, - kinetics = Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""[Lin2004]""", - longDesc = + index=191, + label="HCO + HNO <=> CH2O + NO", + degeneracy=1, + kinetics=Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[Lin2004]""", + longDesc= u""" Part of the "NOx" subset -T range: 200-3000 K calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory k1, p. 211 Added as a training reaction to H_Abstraction @@ -3647,10 +3621,11 @@ ) entry( - index = 198, - label = "HCO + HNO <=> H2NO + CO", + index = 192, + label = "HCO + HNO <=> NH2O + CO", degeneracy = 1, - kinetics = Arrhenius(A=(4.90e+01, 'cm^3/(mol*s)'), n=3.27, Ea=(1755, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(4.90e+01, 'cm^3/(mol*s)'), n=3.27, Ea=(1755, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2004]""", longDesc = u""" @@ -3662,17 +3637,18 @@ ) entry( - index = 199, - label = "HCO + HNO <=> HNOH + CO", + index = 193, + label = "HCO + HNO <=> NHOH + CO", degeneracy = 1, - kinetics = Arrhenius(A=(1.31e+13, 'cm^3/(mol*s)'), n=-0.205, Ea=(3647, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.31e+13, 'cm^3/(mol*s)'), n=-0.205, Ea=(3647, 'cal/mol'), + T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2004]""", longDesc = u""" Part of the "NOx" subset T range: 1000-3000 K calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory -k4(HNOH+CO), p. 213 +k4(NHOH+CO), p. 213 The Low T (200-400 K) rate is: kinetics = Arrhenius(A=(1.04e-07, 'cm^3/(mol*s)'), n=6.23, Ea=(-3291, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(400, 'K')), @@ -3682,10 +3658,11 @@ ) entry( - index = 200, + index = 194, label = "HCO + NO <=> HNO + CO", degeneracy = 1, - kinetics = Arrhenius(A=(1.04e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(-1765, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.04e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(-1765, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2005c]""", longDesc = u""" @@ -3699,10 +3676,11 @@ ) entry( - index = 201, + index = 195, label = "NH3 + HNO3 <=> H2NNO2 + H2O", degeneracy = 1, - kinetics = Arrhenius(A=(8.1e-01, 'cm^3/(mol*s)'), n=3.47, Ea=(43060, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(8.1e-01, 'cm^3/(mol*s)'), n=3.47, Ea=(43060, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin1998e]""", longDesc = u""" @@ -3713,7 +3691,7 @@ ) entry( - index = 202, + index = 196, label = "NH3 + HNO3 <=> H2NONO + H2O", degeneracy = 1, kinetics = Arrhenius(A=(2.32e+01, 'cm^3/(mol*s)'), n=3.50, Ea=(44930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), @@ -3727,7 +3705,7 @@ ) entry( - index = 203, + index = 197, label = "CH2O + NO2 <=> HCO + HONO", degeneracy = 3, kinetics = Arrhenius(A=(1.42e-07, 'cm^3/(mol*s)'), n=5.64, Ea=(9221, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), @@ -3744,7 +3722,7 @@ ) entry( - index = 204, + index = 198, label = "CH2O + NO2 <=> HCO + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(1.07e-01, 'cm^3/(mol*s)'), n=4.22, Ea=(19852, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), @@ -3759,7 +3737,7 @@ ) entry( - index = 205, + index = 199, label = "HONO + O3 <=> HNO3 + O2", degeneracy = 1, duplicate = True, @@ -3780,7 +3758,7 @@ ) entry( - index = 206, + index = 200, label = "O3 <=> O2 + O", degeneracy = 1, kinetics = ThirdBody( @@ -3795,7 +3773,7 @@ ) entry( - index = 207, + index = 201, label = "HONO + NH3 <=> NH2NO + H2O", degeneracy = 1, duplicate = True, @@ -3816,7 +3794,7 @@ ) entry( - index = 208, + index = 202, label = "HNO3 + OH <=> H2O + NO3", degeneracy = 1, kinetics = Arrhenius(A=(8.73e+00, 'cm^3/(mol*s)'), n=3.50, Ea=(-1667, 'cal/mol'), T0=(1, 'K'), Tmin=(750, 'K'), Tmax=(1500, 'K')), @@ -3832,9 +3810,8 @@ ) entry( - index = 209, - label = "OH + NO2 <=> HNO3", - degeneracy = 1, + index = 203, + label = "NO2 + OH <=> HNO3", kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-42, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.20e+42, 'cm^6/(mol^2*s)'), n=-8.8, Ea=(3118, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), @@ -3843,16 +3820,15 @@ longDesc = u""" Part of the "NOx" subset -k_inf_a on p. 44 -T range: 200-2000 K Also available from [Lin1998a] at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory, T range: 300-2000 K (k_inf_a on p. 44): kinetics = Arrhenius(A=(1.45e+13, 'cm^3/(mol*s)'), n=0, Ea=(-477, 'cal/mol'), T0=(1, 'K')), +Also available from J. Troe, J. Phys. Chem. A, 2012, 116(24), 6387-6393, doi: 10.1021/jp212095n for 220-430 K """, ) entry( - index = 210, - label = "OH + NO2 <=> HOONO", + index = 204, + label = "NO2 + OH <=> HOONO", degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), @@ -3868,7 +3844,7 @@ ) entry( - index = 211, + index = 205, label = "NO2 + OH <=> NO + HO2", degeneracy = 1, kinetics = Arrhenius(A=(2.00e+06, 'cm^3/(mol*s)'), n=2.00, Ea=(3000, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -3884,11 +3860,13 @@ Also available from [Troe1975]: kinetics = Arrhenius(A=(4.5e+12, 'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(1700, 'K')), + +Also available from Baulch et al., J.Phys. Chem. Ref. Data, 2005, 34: 757-1397 """, ) entry( - index = 212, + index = 206, label = "NO2 + CO <=> NO + CO2", degeneracy = 1, kinetics = Arrhenius(A=(8.91e+13, 'cm^3/(mol*s)'), n=0, Ea=(67200, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), @@ -3902,42 +3880,45 @@ ) entry( - index = 213, - label = "NH + O2 <=> HNO + O", - degeneracy = 1, - kinetics = Arrhenius(A=(4.61e+05, 'cm^3/(mol*s)'), n=2.0, Ea=(6500, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')), - shortDesc = u"""[Miller1992]""", - longDesc = + index=207, + label="HNCO + O <=> NCO + OH", + kinetics=Arrhenius(A=(3.63e+03, 'cm^3/(mol*s)'), n=2.88, Ea=(10107, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Sarathy2020]""", + longDesc= u""" -Part of the "NOx" subset -T range: 300-3300 K -k3 -BAC-MP4 +Part of the "Prompt NO, NCN subset" mechanism +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) """, ) entry( - index = 214, - label = "NH + O2 <=> NO + OH", - degeneracy = 1, - kinetics = Arrhenius(A=(1.28e+06, 'cm^3/(mol*s)'), n=1.5, Ea=(100, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')), - shortDesc = u"""[Miller1992]""", - longDesc = + index=208, + label="NH + O2 <=> NO + OH", + kinetics=Arrhenius(A=(1.28e+06, 'cm^3/(mol*s)'), n=1.5, Ea=(100, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')), + shortDesc=u"""[Miller1992]""", + longDesc= u""" Part of the "NOx" subset -T range: 300-3300 K k4 BAC-MP4 + +Also available from R. Talipov et al., J. Phys. Chem. A 2009, 113(23), 6468-6476, doi: 10.1021/jp902527a +which suggests a significantly lower rate (see rate coefficient on NIST kinetics) +Experimental data (though old) agree with the [Miller1992] rate. + +NOx2018 suggest a different rate, similar to ours but lower above 1100 K, we can consider shifting to that: +NH+O2=HNO+O 2.4E13 0.000 13850 +! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 +! Final value used in P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 """, ) entry( - index = 215, - label = "N2O5 + H2O <=> HNO3 + HNO3", - degeneracy = 1, - kinetics = Arrhenius(A=(5.73e+07, 'cm^3/(mol*s)'), n=3.354, Ea=(15700, 'cal/mol'), T0=(298, 'K'), Tmin=(180, 'K'), Tmax=(1800, 'K')), - shortDesc = u"""[Marshall2014]""", - longDesc = + index=209, + label="N2O5 + H2O <=> HNO3 + HNO3", + kinetics=Arrhenius(A=(5.73e+07, 'cm^3/(mol*s)'), n=3.354, Ea=(15700, 'cal/mol'), T0=(298, 'K'), Tmin=(180, 'K'), Tmax=(1800, 'K')), + shortDesc=u"""[Marshall2014]""", + longDesc= u""" Part of the "NOx" subset p. 11413 @@ -3947,7 +3928,7 @@ ) entry( - index = 216, + index = 210, label = "CN + OH <=> NCO + H", degeneracy = 1, kinetics = Arrhenius(A=(4.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1250, 'K'), Tmax=(1863, 'K')), @@ -3962,7 +3943,7 @@ ) entry( - index = 217, + index = 211, label = "HCN + O <=> NH + CO", degeneracy = 1, kinetics = Arrhenius(A=(5.4e+08, 'cm^3/(mol*s)'), n=1.21, Ea=(7650, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), @@ -3976,37 +3957,74 @@ ) entry( - index = 218, - label = "HCN + H <=> H2 + CN", + index = 212, + label = "HCN + H <=> CN + H2", degeneracy = 1, - kinetics = Arrhenius(A=(3.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(24600, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), - shortDesc = u"""[Herron1991]""", + kinetics = Arrhenius(A=(2.09e+09, 'cm^3/(mol*s)'), n=1.92, Ea=(26229, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", longDesc = u""" Part of the "HCN" subset -T range: 300-1000 K -Reviewed by Bailch et al. 1981, as reported by [Herron1991] p. 654 -Added as a training reaction to H_Abstraction +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) + +Also available from [Herron1991], Reviewed by Bailch et al. 1981, as reported by [Herron1991] p. 654 """, ) entry( - index = 219, - label = "HCN + OH <=> H2O + CN", + index = 213, + label = "HCN + OH <=> CN + H2O", degeneracy = 1, - kinetics = Arrhenius(A=(2.2e+07, 'cm^3/(mol*s)'), n=1.5, Ea=(7724, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')), - shortDesc = u"""[Herron1991]""", + kinetics = Arrhenius(A=(7.69e+03, 'cm^3/(mol*s)'), n=2.78, Ea=(13054, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", longDesc = u""" Part of the "HCN" subset -T range: 298-2840 K -Review and reccomendation, p. 656, 13,5(a) -Added as a training reaction to H_Abstraction +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) + +Also available from [Herron1991], review and recommendation, p. 656, 13,5(a) """, ) entry( - index = 220, + index = 214, + label = "HCN + HO2 <=> CN + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.61e+04, 'cm^3/(mol*s)'), n=2.54, Ea=(41604, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", + longDesc = +u""" +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +""", +) + +entry( + index = 215, + label = "HCN + O2 <=> CN + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.56e+08, 'cm^3/(mol*s)'), n=2.29, Ea=(88454, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", + longDesc = +u""" +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +""", +) + +entry( + index = 216, + label = "HNCO + OH <=> NCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.15e+00, 'cm^3/(mol*s)'), n=3.64, Ea=(1182, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", + longDesc = +u""" +Part of the "Prompt NO, NCN subset" mechanism +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +""", +) + +entry( + index = 217, label = "HCN + OH <=> H + NCOH", degeneracy = 1, kinetics = Arrhenius(A=(3.2e+04, 'cm^3/(mol*s)'), n=2.45, Ea=(12120, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')), @@ -4020,7 +4038,7 @@ ) entry( - index = 221, + index = 218, label = "HCN + OH <=> NH2 + CO", degeneracy = 1, kinetics = Arrhenius(A=(7.83e-04, 'cm^3/(mol*s)'), n=4.00, Ea=(4000, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), @@ -4036,7 +4054,7 @@ ) entry( - index = 222, + index = 219, label = "HCN + OH <=> H + HNCO", degeneracy = 1, kinetics = Arrhenius(A=(5.6e-06, 'cm^3/(mol*s)'), n=4.71, Ea=(-493, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')), @@ -4050,7 +4068,32 @@ ) entry( - index = 223, + index = 220, + label = "HCN + O <=> CN + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.57e+08, 'cm^3/(mol*s)'), n=1.82, Ea=(27825, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", + longDesc = +u""" +Part of the "Prompt NO" mechanism +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +""", +) + +entry( + index = 221, + label = "HCN <=> HNC", + kinetics = Arrhenius(A=(8.98e+10, 's^-1'), n=0.92, Ea=(42512, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", + longDesc = +u""" +Part of the "HCN" subset +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +""", +) + +entry( + index = 222, label = "CH4 + NO2 <=> HONO + CH3", degeneracy = 1, kinetics = Arrhenius(A=(1.71e+13, 'cm^3/(mol*s)'), n=0, Ea=(32450, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1650, 'K')), @@ -4069,7 +4112,7 @@ ) entry( - index = 224, + index = 223, label = "CH4 + NO2 <=> HNO2 + CH3", degeneracy = 1, kinetics = Arrhenius(A=(1.985e+13, 'cm^3/(mol*s)'), n=0, Ea=(36685, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1650, 'K')), @@ -4087,7 +4130,7 @@ ) entry( - index = 225, + index = 224, label = "C2H5ONO <=> CH3CHO + HNO", degeneracy = 1, kinetics = Arrhenius(A=(9.85e+15, 's^-1'), n=0, Ea=(41760, 'cal/mol'), T0=(1, 'K'), @@ -4103,7 +4146,6 @@ The A factor is taken from the reaction C2H5ONO <=> C2H5O + NO The latter is given in reverse in the Nitrogen_Glarborg_Zhang_et_al library: entry( - index = 669, label = "CH3CH2O + NO <=> CH3CH2ONO", degeneracy = 1, kinetics = Troe( @@ -4131,7 +4173,7 @@ ) entry( - index = 226, + index = 225, label = "HCCO + NO <=> HCNO + CO", degeneracy = 1, kinetics = Arrhenius(A=(8.43e+12, 'cm^3/(mol*s)','+|-',1.2e+12), n=0, Ea=(636, 'cal/mol','+|-',60), @@ -4146,7 +4188,7 @@ ) entry( - index = 227, + index = 226, label = "HCCO + NO <=> HCN + CO2", degeneracy = 1, kinetics = Arrhenius(A=(3.45e+17, 'cm^3/(mol*s)','*|/',1.56), n=-1.65, Ea=(782, 'cal/mol','+|-',75), @@ -4163,7 +4205,7 @@ ) entry( - index = 228, + index = 227, label = "C3H8 + NO2 <=> iC3H7 + HONO", degeneracy = 2, kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(33.8, 'kcal/mol'), @@ -4178,7 +4220,7 @@ ) entry( - index = 229, + index = 228, label = "C3H8 + NO2 <=> iC3H7 + HNO2", degeneracy = 2, kinetics = Arrhenius(A=(3.0e+13, 'cm^3/(mol*s)'), n=0, Ea=(30.3, 'kcal/mol'), @@ -4192,7 +4234,7 @@ ) entry( - index = 230, + index = 229, label = "tC4H10 + NO2 <=> tC4H9 + HONO", degeneracy = 1, kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(31.9, 'kcal/mol'), @@ -4207,7 +4249,7 @@ ) entry( - index = 231, + index = 230, label = "tC4H10 + NO2 <=> tC4H9 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(2.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(27.6, 'kcal/mol'), @@ -4221,7 +4263,7 @@ ) entry( - index = 232, + index = 231, label = "C6H6 + NO2 <=> C6H5 + HONO", degeneracy = 1, kinetics = Arrhenius(A=(4.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(43.0, 'kcal/mol'), @@ -4236,7 +4278,7 @@ ) entry( - index = 233, + index = 232, label = "C6H6 + NO2 <=> C6H5 + HNO2", degeneracy = 1, kinetics = Arrhenius(A=(2.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(42.2, 'kcal/mol'), @@ -4250,7 +4292,7 @@ ) entry( - index = 234, + index = 233, label = 'N2H4 + NH <=> N2H3 + NH2', elementary_high_p = True, kinetics = Arrhenius(A=(6.09e+01, 'cm^3/(mol*s)'), n=3.61, Ea=(24.3, 'kJ/mol'), @@ -4262,13 +4304,12 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.2035, dn = +|- 0.0225658, dEa = +|- 0.225133 kJ/mol Added as training reaction to H-Abstraction """, ) entry( - index = 235, + index = 234, label = 'N2H4 + H2NN(S) <=> N4', elementary_high_p = True, kinetics = Arrhenius(A=(4.73e-01, 'cm^3/(mol*s)'), n=3.55, Ea=(50.6, 'kJ/mol'), @@ -4280,12 +4321,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.23644, dn = +|- 0.0264761, dEa = +|- 0.200697 kJ/mol """, ) entry( - index = 236, + index = 235, label = 'N2H4 + H2NN(S) <=> N4c23', elementary_high_p = True, kinetics = Arrhenius(A=(2.29e+00, 'cm^3/(mol*s)'), n=2.96, Ea=(55.4, 'kJ/mol'), @@ -4297,12 +4337,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.23663, dn = +|- 0.0264574, dEa = +|- 0.202208 kJ/mol """, ) entry( - index = 237, + index = 236, label = 'N4 <=> NH3 + NH2NHN', elementary_high_p = True, kinetics = Arrhenius(A=(3.00e+12, 's^-1'), n=0.83, Ea=(178.7, 'kJ/mol'), @@ -4314,13 +4353,12 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 2.33413, dn = +|- 0.105743, dEa = +|- 0.801565 kJ/mol Added as training reaction to 1,2_NH3_elimination """, ) entry( - index = 238, + index = 237, label = 'N4c23 <=> NH3 + NH2NNH', elementary_high_p = True, kinetics = Arrhenius(A=(4.30e+13, 's^-1'), n=0.26, Ea=(38.7, 'kJ/mol'), @@ -4332,13 +4370,12 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.173, dn = +|- 0.0199062, dEa = +|- 0.150895 kJ/mol Added as training reaction to 1,2_NH3_elimination """, ) entry( - index = 239, + index = 238, label = 'N2H3 + N2H3 <=> N2H4 + H2NN(S)', elementary_high_p = True, kinetics = Arrhenius(A=(1.11e-01, 'cm^3/(mol*s)'), n=3.21, Ea=(-1.5, 'kJ/mol'), @@ -4350,12 +4387,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.02199, dn = +|- 0.00271314, dEa = +|- 0.0205664 kJ/mol """, ) entry( - index = 240, + index = 239, label = 'NH2NHN <=> NH3 + N2', elementary_high_p = True, allow_max_rate_violation=True, @@ -4368,13 +4404,12 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 2.36471, dn = +|- 0.107367, dEa = +|- 0.813875 kJ/mol Added as training reaction to 1,2_NH3_elimination """, ) entry( - index = 241, + index = 240, label = 'NH2NNH <=> NH3 + N2', elementary_high_p = True, kinetics = Arrhenius(A=(4.90e+09, 's^-1'), n=1.34, Ea=(142.2, 'kJ/mol'), @@ -4386,30 +4421,12 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.61639, dn = +|- 0.0584997, dEa = +|- 0.583637 kJ/mol Added as training reaction to 1,3_NH3_elimination """, ) entry( - index = 242, - label = 'N2H3 + NH2 <=> H2NN(T) + NH3', - kinetics = Arrhenius(A=(3.10e+00, 'cm^3/(mol*s)'), n=3.43, Ea=(-8.2, 'kJ/mol'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = -u""" -Calculated by alongd (xq1453) -opt, freq: wB97x-D3/6-311++G(3df,3pd) -sp: CCSD(T)-F12a/aug-cc-pVTZ -rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.13644, dn = +|- 0.0159552, dEa = +|- 0.120945 kJ/mol -Added as training reaction to H-Abstraction -""", -) - -entry( - index = 244, + index = 241, label = 'N3 <=> H2NN(S) + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(1.04e+10, 's^-1'), n=1.14, Ea=(177.1, 'kJ/mol'), @@ -4426,7 +4443,7 @@ ) entry( - index = 245, + index = 242, label = 'NH2NHN <=> NH2NNH', elementary_high_p = True, kinetics = Arrhenius(A=(1.50e+08, 's^-1'), n=1.44, Ea=(168.1, 'kJ/mol'), @@ -4438,12 +4455,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.73206, dn = +|- 0.0669199, dEa = +|- 0.667643 kJ/mol """, ) entry( - index = 246, + index = 243, label = 'N3 <=> N2H2 + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(1.40e+09, 's^-1'), n=0.92, Ea=(213.3, 'kJ/mol'), @@ -4460,7 +4476,7 @@ ) entry( - index = 247, + index = 244, label = 'N3c <=> N2H2 + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(6.57e+11, 's^-1'), n=0.57, Ea=(41.2, 'kJ/mol'), @@ -4476,7 +4492,7 @@ ) entry( - index = 248, + index = 245, label = 'N3 <=> N3c', elementary_high_p = True, kinetics = Arrhenius(A=(7.94e+09, 's^-1'), n=0.85, Ea=(103.9, 'kJ/mol'), @@ -4492,7 +4508,7 @@ ) entry( - index = 249, + index = 246, label = 'N4 <=> NH2NNH + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(7.70e+10, 's^-1'), n=0.84, Ea=(214.1, 'kJ/mol'), @@ -4504,13 +4520,12 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 3.06808, dn = +|- 0.139852, dEa = +|- 1.06012 kJ/mol Added as training reaction to 1,3_NH3_elimination """, ) entry( - index = 250, + index = 247, label = 'H2NN(T) <=> H2NN(S)', elementary_high_p = True, kinetics = Arrhenius(A=(1e+12, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -4522,7 +4537,7 @@ ) entry( - index = 251, + index = 248, label = 'H2NN(S) <=> N2H2', elementary_high_p = True, kinetics = Arrhenius(A=(3.77e+07, 's^-1'), n=1.75, Ea=(179.2, 'kJ/mol'), @@ -4533,12 +4548,11 @@ Calculated by alongd (xc1097) opt, freq: B3LYP/6-311G(2d,d,p) sp: CCSD(T)-F12/cc-pVTZ -Fitted to 51 data points; dA = *|/ 2.61343, dn = +|- 0.117033, dEa = +|- 1.16761 kJ/mol """, ) entry( - index = 252, + index = 249, label = 'N4c12 <=> N4c23', elementary_high_p = True, kinetics = Arrhenius(A=(1.74e+10, 's^-1'), n=0.91, Ea=(74.4, 'kJ/mol'), @@ -4550,12 +4564,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 2.65741, dn = +|- 0.121925, dEa = +|- 0.924226 kJ/mol """, ) entry( - index = 253, + index = 250, label = 'N4 <=> N4c12', elementary_high_p = True, kinetics = Arrhenius(A=(7.90e+11, 's^-1'), n=0.59, Ea=(158.6, 'kJ/mol'), @@ -4567,12 +4580,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.24889, dn = +|- 0.0277259, dEa = +|- 0.210171 kJ/mol """, ) entry( - index = 254, + index = 251, label = 'NH2NNH <=> NHNHNH', elementary_high_p = True, kinetics = Arrhenius(A=(1.47e+09, 's^-1'), n=1.03, Ea=(258.0, 'kJ/mol'), @@ -4584,12 +4596,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.0909, dn = +|- 0.0108533, dEa = +|- 0.0822714 kJ/mol """, ) entry( - index = 255, + index = 252, label = 'cN3H3 <=> NHNHNH', elementary_high_p = True, kinetics = Arrhenius(A=(1.23e+12, 's^-1'), n=0.56, Ea=(132.2, 'kJ/mol'), @@ -4601,73 +4612,97 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.0909, dn = +|- 0.0108533, dEa = +|- 0.0822714 kJ/mol """, ) entry( - index = 256, - label = 'N2H4 <=> NH3NH', - elementary_high_p = True, - kinetics = Arrhenius(A=(1.34e+11, 's^-1'), n=0.86, Ea=(64.5, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = -u""" -Tautomerization of Hydrazine into iminoammonium -CCSD(T)//CBS-QB3 -Table 3, R2 -""", + index=253, + label='N2H4 <=> NH3NH', + elementary_high_p=True, + kinetics=Arrhenius(A=(1.34e+11, 's^-1'), n=0.86, Ea=(64.5, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= + u""" + Tautomerization of Hydrazine into iminoammonium + CCSD(T)//CBS-QB3 + Table 3, R2 + """, ) entry( - index = 257, - label = 'N2H4 <=> H2NN(S) + H2', - elementary_high_p = True, - kinetics = Arrhenius(A=(5.38e+09, 's^-1'), n=1.255, Ea=(75.3, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = -u""" -CCSD(T)//CBS-QB3 -Table 3, R3 -""", + index=254, + label='N2H4 <=> H2NN(S) + H2', + elementary_high_p=True, + kinetics=Arrhenius(A=(5.38e+09, 's^-1'), n=1.255, Ea=(75.3, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= + u""" + CCSD(T)//CBS-QB3 + Table 3, R3 + """, ) entry( - index = 258, - label = 'N2H4 <=> N2H2 + H2', - elementary_high_p = True, - kinetics = Arrhenius(A=(8.70e+12, 's^-1'), n=0, Ea=(52.9, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = -u""" -CCSD(T)//CBS-QB3 -Table 3, R3 -Employed a lower TS1 calculated at CBS-QB3. -Also, a rate constant with a higher TS1 was showed in Table 3. - kinetics = Arrhenius(A=(8.70e+12, 's^-1'), n=0.0, Ea=(92.9, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), -""", + index=255, + label='N2H4 <=> N2H2 + H2', + elementary_high_p=True, + kinetics=Arrhenius(A=(8.70e+12, 's^-1'), n=0, Ea=(52.9, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= + u""" + CCSD(T)//CBS-QB3 + Table 3, R3 + Employed a lower TS1 calculated at CBS-QB3. + Also, a rate constant with a higher TS1 was showed in Table 3. + kinetics = Arrhenius(A=(8.70e+12, 's^-1'), n=0.0, Ea=(92.9, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + """, ) entry( - index = 259, - label = 'NH3NH <=> NH3 + NH', - elementary_high_p = True, - kinetics = Arrhenius(A=(1.10e+09, 's^-1'), n=1.64, Ea=(20.7, 'kcal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), - shortDesc = u"""[Bozzelli2010]""", - longDesc = -u""" -CCSD(T)//CBS-QB3 -Table 3, R5 -""", + index=256, + label="N2H4 + NH2 <=> N2H3 + NH3", + degeneracy=1, + kinetics=Arrhenius(A=(3.79e+01, 'cm^3/(mol*s)'), n=3.44, Ea=(-574, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2023]""", + longDesc= + u""" + CCSD(T)-F12b/cc-pVTZ-F12//M062X/6-311+G(2df,2p) + R1 + """, ) entry( - index = 260, + index=257, + label="N2H4 + H <=> NH3 + NH2", + degeneracy=1, + kinetics=Arrhenius(A=(3.01e+05, 'cm^3/(mol*s)'), n=2.07, Ea=(8012, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2023]""", + longDesc= + u""" + CCSD(T)-F12b/cc-pVTZ-F12//M062X/6-311+G(2df,2p) + """, +) + +entry( + index=258, + label='NH3NH <=> NH3 + NH', + elementary_high_p=True, + kinetics=Arrhenius(A=(1.10e+09, 's^-1'), n=1.64, Ea=(20.7, 'kcal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Bozzelli2010]""", + longDesc= + u""" + CCSD(T)//CBS-QB3 + Table 3, R5 + """, +) + +entry( + index = 259, label = 'NH3NH <=> N2H2 + H2', elementary_high_p = True, kinetics = Arrhenius(A=(5.75e+10, 's^-1'), n=1.01, Ea=(33.8, 'kcal/mol'), @@ -4685,7 +4720,7 @@ ) entry( - index = 261, + index = 260, label = 'NH3NH <=> N2H3 + H', elementary_high_p = True, kinetics = Arrhenius(A=(3.37e+2, 's^-1'), n=2.82, Ea=(2.2, 'kcal/mol'), @@ -4699,7 +4734,7 @@ ) entry( - index = 262, + index = 261, label = 'N2H2 + H2 <=> N2 + H2 + H2', kinetics = Arrhenius(A=(3.22e+6, 'cm^3/(mol*s)'), n=1.80, Ea=(21.4, 'kcal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -4713,7 +4748,7 @@ ) entry( - index = 263, + index = 262, label = 'NH3NH + H2 <=> NH3 + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(9.03e+5, 'cm^3/(mol*s)'), n=2.59, Ea=(22.9, 'kcal/mol'), @@ -4727,7 +4762,7 @@ ) entry( - index = 264, + index = 263, label = 'NH2 + N2H2(T) <=> NH + N2H3', elementary_high_p = True, kinetics = Arrhenius(A=(4.22e-02, 'cm^3/(mol*s)'), n=4.05, Ea=(52.1, 'kJ/mol'), @@ -4739,12 +4774,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.35051, dn = +|- 0.0366059, dEa = +|- 0.365208 kJ/mol """, ) entry( - index = 265, + index = 264, label = 'H2NN(S) + NH3 <=> N2H2 + NH3', elementary_high_p = True, kinetics = Arrhenius(A=(2.07e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(31.1, 'kJ/mol'), @@ -4756,12 +4790,11 @@ opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ rotors: B3LYP/6-311++G(3df,3pd) -Fitted to 51 data points; dA = *|/ 1.10125, dn = +|- 0.0117499, dEa = +|- 0.117226 kJ/mol """, ) entry( - index = 266, + index = 265, label = 'H2NN(S) + O <=> NH2 + NO', kinetics = Arrhenius(A=(3.2e+09, 'cm^3/(mol*s)'), n=1.03, Ea=(684.38, 'cal/mol'), T0=(1, 'K')), @@ -4776,7 +4809,7 @@ ) entry( - index = 267, + index = 266, label = 'H2NN(S) + O <=> OH + NNH', kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(226.45, 'cal/mol'), T0=(1, 'K')), @@ -4791,10 +4824,10 @@ ) entry( - index = 268, + index = 267, label = 'NH2 + HO2 <=> HNO + H2O', - kinetics = Arrhenius(A=(1.02e+12, 'cm^3/(mol*s)'), n=0.166, Ea=(-1864, 'cal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.02e+12, 'cm^3/(mol*s)'), n=0.166, Ea=(-938, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2022]""", longDesc = u""" @@ -4808,34 +4841,10 @@ important branching reactions. """, ) + entry( - index = 269, - label = 'HNO + O2 <=> NO + HO2', - kinetics = Arrhenius(A=(2.0e+13, 'cm^3/(mol*s)'), n=0.0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Glarborg2021]""", - longDesc = -u""" -Reaction 8, Table 2. Experimental work re-interpreted using direct measurements from -[Altinay&Macdonald2015]. Original data based on [DeanBozz2000]""", -) - -entry( - index = 270, - label = 'H2NO + O2 <=> HNO + HO2', - duplicate=True, - kinetics = Arrhenius (A=(1.110e0, 'cm^3/(mol*s)'), n=3.489, Ea=(13900, 'cal/mol'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')), - shortDesc = u"""[Sarathy2022]""", - longDesc = -u""" -Table S2, Reaction R1, doublet surface. -Optimized and characterized the stationary points of the PESs with the ROCCSD method (Detailed in Table 1). -""", -) - -entry( - index = 271, - label = 'H2NO + O2 <=> HNO(T) + HO2', + index = 268, + label = 'NH2O + O2 <=> HNO(T) + HO2', duplicate = True, kinetics = Arrhenius(A=(4.429e+03, 'cm^3/(mol*s)'), n=2.578, Ea=(29877, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), @@ -4848,30 +4857,31 @@ ) entry( - index = 272, - label = 'NH2 + HO2 <=> NH3 + O2', - kinetics = Arrhenius (A=(6.04e+18, 'cm^3/(mol*s)'), n=-1.91, Ea=(608, 'cal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Klippenstein2022]""", - longDesc = + index=269, + label='NH2 + HO2 <=> NH3 + O2', + kinetics=Arrhenius(A=(2.179e+06, 'cm^3/(mol*s)'), n=2.080, Ea=(-4760, 'cal/mol'), + T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')), + shortDesc=u"""[Sarathy2022]""", + longDesc= u""" +W3X-L + +Also available from [Klippenstein2022]: +kinetics=MultiArrhenius( +arrhenius=[Arrhenius(A=(6.04e+18, 'cm^3/(mol*s)'), n=-1.91, Ea=(306, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(5.91e+07, 'cm^3/(mol*s)'), n=1.59, Ea=(-1373, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K'))]), R1a CASPT2/CBS//CASPT2/cc-pVTZ-F12 - -Also available from [Sarathy2022]: -kinetics = Arrhenius (A=(2.179e+06, 'cm^3/(mol*s)'), n=2.080, Ea=(-4760, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')), -Table S2, Reaction R4, triplet surface. -Optimized and characterized the stationary points of the PESs with the CCSD method (Detailed in Table 1). """, ) entry( - index = 273, - label = 'NH2 + HO2 <=> H2NO + OH', - kinetics = Arrhenius(A=(2.19e+09, 'cm^3/(mol*s)'), n=0.791, Ea=(-2838, 'cal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Klippenstein2022]""", - longDesc = + index=270, + label='NH2 + HO2 <=> NH2O + OH', + kinetics=Arrhenius(A=(2.19e+09, 'cm^3/(mol*s)'), n=0.791, Ea=(-1428, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2022]""", + longDesc= u""" R1c CASPT2/CBS//CASPT2/cc-pVTZ-F12 @@ -4885,7 +4895,7 @@ ) entry( - index = 274, + index = 271, label = 'NH2 + HO2 <=> NH3 + O2(S)', duplicate=True, kinetics = Arrhenius(A=(2.851e+01, 'cm^3/(mol*s)'), n=2.937, Ea=(1241, 'cal/mol'), @@ -4899,7 +4909,7 @@ ) entry( - index = 275, + index = 272, label = 'NO + HO2 <=> HNO3', kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-41.7, 'cal/mol'), @@ -4916,7 +4926,7 @@ ) entry( - index = 276, + index = 273, label = 'NO + HO2 <=> HOONO', kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-198.7, 'cal/mol'), @@ -4933,7 +4943,7 @@ ) entry( - index = 277, + index = 274, label = 'CH3NHNH2 + H <=> CH3NHNH + H2', kinetics = Arrhenius(A=(1.080e+06, 'cm^3/(mol*s)'), n=2.310, Ea=(1182, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4946,7 +4956,7 @@ ) entry( - index = 278, + index = 275, label = 'CH3NHNH2 + H <=> CH3NNH2 + H2', kinetics = Arrhenius(A=(7.270e+06, 'cm^3/(mol*s)'), n=2.030, Ea=(858.1, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4959,7 +4969,7 @@ ) entry( - index = 279, + index = 276, label = 'CH3NHNH2 + H <=> CH2NHNH2 + H2', kinetics = Arrhenius(A=(1.170e+04, 'cm^3/(mol*s)'), n=3.080, Ea=(1605, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4972,7 +4982,7 @@ ) entry( - index = 280, + index = 277, label = 'CH3NHNH2 + NH2 <=> CH3NHNH + NH3', kinetics = Arrhenius(A=(1.402e+03, 'cm^3/(mol*s)'), n=2.741, Ea=(1030, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4985,7 +4995,7 @@ ) entry( - index = 281, + index = 278, label = 'CH3NHNH2 + NH2 <=> CH3NNH2 + NH3', kinetics = Arrhenius(A=(3.092e+02, 'cm^3/(mol*s)'), n=2.884, Ea=(688, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -4998,7 +5008,7 @@ ) entry( - index = 282, + index = 279, label = 'CH3NHNH2 + NH2 <=> CH2NHNH2 + NH3', kinetics = Arrhenius(A=(2.805e-02, 'cm^3/(mol*s)'), n=4.083, Ea=(1724, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5011,7 +5021,7 @@ ) entry( - index = 283, + index = 280, label = 'CH3NHNH2 + CH3 <=> CH3NHNH + CH4', kinetics = Arrhenius(A=(1.180e+01, 'cm^3/(mol*s)'), n=3.550, Ea=(3542.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5024,7 +5034,7 @@ ) entry( - index = 284, + index = 281, label = 'CH3NHNH2 + CH3 <=> CH3NNH2 + CH4', kinetics = Arrhenius(A=(9.480e+00, 'cm^3/(mol*s)'), n=3.390, Ea=(8824.1, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5037,7 +5047,7 @@ ) entry( - index = 285, + index = 282, label = 'CH3NHNH2 + CH3 <=> CH2NHNH2 + CH4', kinetics = Arrhenius(A=(4.300e-02, 'cm^3/(mol*s)'), n=4.320, Ea=(5814.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5050,7 +5060,7 @@ ) entry( - index = 286, + index = 283, label = 'CH3NHNH2 + NH <=> CH3NHNH + NH2', kinetics = Arrhenius(A=(9.556e+01, 'cm^3/(mol*s)'), n=3.278, Ea=(3688.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5063,7 +5073,7 @@ ) entry( - index = 287, + index = 284, label = 'CH3NHNH2 + NH <=> CH3NNH2 + NH2', kinetics = Arrhenius(A=(4.096e+00, 'cm^3/(mol*s)'), n=3.630, Ea=(1941, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5076,7 +5086,7 @@ ) entry( - index = 288, + index = 285, label = 'CH3NHNH2 + NH <=> CH2NHNH2 + NH2', kinetics = Arrhenius(A=(4.340e-01, 'cm^3/(mol*s)'), n=4.161, Ea=(6582.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5089,7 +5099,7 @@ ) entry( - index = 289, + index = 286, label = 'CH3NHNH2 <=> CH3NH + NH2', kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.413e+25, 's^-1'), n=-3.151, Ea=(64498.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5104,7 +5114,7 @@ ) entry( - index = 290, + index = 287, label = 'CH3NNH + H <=> CH3NN + H2', kinetics = Arrhenius(A=(7.570e+07, 'cm^3/(mol*s)'), n=1.815, Ea=(707.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5117,7 +5127,7 @@ ) entry( - index = 291, + index = 288, label = 'CH3NNH + CH3 <=> CH3NN + CH4', kinetics = Arrhenius(A=(4.402e+02, 'cm^3/(mol*s)'), n=3.139, Ea=(-415.9, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5130,7 +5140,7 @@ ) entry( - index = 292, + index = 289, label = 'CH3NNH + NH2 <=> CH3NN + NH3', kinetics = Arrhenius(A=(2.338e+02, 'cm^3/(mol*s)'), n=2.945, Ea=(-4162.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5143,7 +5153,7 @@ ) entry( - index = 293, + index = 290, label = 'CH3NNH + H <=> CH2NNH + H2', kinetics = Arrhenius(A=(5.320e+03, 'cm^3/(mol*s)'), n=3.162, Ea=(9821.6, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5156,7 +5166,7 @@ ) entry( - index = 294, + index = 291, label = 'CH3NNH + CH3 <=> CH2NNH + CH4', kinetics = Arrhenius(A=(4.736e-02, 'cm^3/(mol*s)'), n=4.243, Ea=(13944, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5169,7 +5179,7 @@ ) entry( - index = 295, + index = 292, label = 'CH3NNH + NH2 <=> CH2NNH + NH3', kinetics = Arrhenius(A=(1.581e-02, 'cm^3/(mol*s)'), n=4.296, Ea=(9291.6, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5182,7 +5192,7 @@ ) entry( - index = 296, + index = 293, label = 'CH2NNH2 + H <=> CH2NNH + H2', kinetics = Arrhenius(A=(2.713e+04, 'cm^3/(mol*s)'), n=2.751, Ea=(2485.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5195,7 +5205,7 @@ ) entry( - index = 297, + index = 294, label = 'CH2NNH2 + CH3 <=> CH2NNH + CH4', kinetics = Arrhenius(A=(1.715e-03, 'cm^3/(mol*s)'), n=4.415, Ea=(3546.4, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5208,7 +5218,7 @@ ) entry( - index = 298, + index = 295, label = 'CH2NNH2 + NH2 <=> CH2NNH + NH3', kinetics = Arrhenius(A=(3.809e-01, 'cm^3/(mol*s)'), n=3.704, Ea=(-263.9, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5221,7 +5231,7 @@ ) entry( - index = 299, + index = 296, label = 'CH2NNH2 + H <=> CHNNH2 + H2', kinetics = Arrhenius(A=(8.712e+02, 'cm^3/(mol*s)'), n=3.417, Ea=(5302.9, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5234,7 +5244,7 @@ ) entry( - index = 300, + index = 297, label = 'CH2NNH2 + CH3 <=> CHNNH2 + CH4', kinetics = Arrhenius(A=(1.492e+00, 'cm^3/(mol*s)'), n=3.649, Ea=(8270.6, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5247,7 +5257,7 @@ ) entry( - index = 301, + index = 298, label = 'CH2NNH2 + NH2 <=> CHNNH2 + NH3', kinetics = Arrhenius(A=(2.686e-04, 'cm^3/(mol*s)'), n=4.531, Ea=(2242.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5260,7 +5270,7 @@ ) entry( - index = 302, + index = 299, label = 'CH3NH <=> CH2NH + H', kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.236e+04, 's^-1'), n=3.022, Ea=(31798.1, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5275,7 +5285,7 @@ ) entry( - index = 303, + index = 300, label = 'CH2NH2 <=> CH2NH + H', kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.920e+04, 's^-1'), n=2.555, Ea=(38704.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5290,7 +5300,7 @@ ) entry( - index = 304, + index = 301, label = 'CH3NH <=> CH2NH2', kinetics = PDepArrhenius( pressures = ([0.001, 0.010, 0.100, 1.000, 10.00, 100.0], 'atm'), @@ -5312,7 +5322,7 @@ ) # entry( -# index = 305, +# index = 302, # label = 'CH2NH + H <=> H2CN + H2', # kinetics = Arrhenius(A=(2.400e+08, 'cm^3/(mol*s)'), n=2.445, Ea=(1534, 'cal/mol'), # T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5327,7 +5337,7 @@ # ) entry( - index = 306, + index = 303, label = 'CH2NH + H <=> CHNH + H2', kinetics = Arrhenius(A=(3.679e+04, 'cm^3/(mol*s)'), n=2.738, Ea=(3760.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5340,12 +5350,13 @@ ) entry( - index = 307, + index = 304, label = 'N2H3 <=> N2H2 + H', kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.275e+11, 's^-1'), n=0.819, Ea=(48065.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), arrheniusLow = Arrhenius(A=(3.840e+40, 'cm^3/(mol*s)'), n=-6.880, Ea=(54463.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - alpha=0.842, T1=(28, 'K'), T2=(7298, 'K'), T3=(80000, 'K'), efficiencies={'[Ar]': 1.00, 'N#N': 2.00, 'CNN': 5.00}), + alpha=0.842, T1=(28, 'K'), T2=(7298, 'K'), T3=(80000, 'K'), + efficiencies={'[Ar]': 1.00, 'N#N': 2.00, 'CNN': 5.00}), shortDesc = u"""[Dievart2020]""", longDesc = u""" @@ -5355,7 +5366,7 @@ ) entry( - index = 308, + index = 305, label = 'N2H3 + H <=> N2H2 + H2', kinetics = Arrhenius(A=(7.476e+03, 'cm^3/(mol*s)'), n=2.796, Ea=(4684.4, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5368,7 +5379,7 @@ ) entry( - index = 309, + index = 306, label = 'N2H3 + H <=> H2NN(S) + H2', kinetics = Arrhenius(A=(6.243e+06, 'cm^3/(mol*s)'), n=1.890, Ea=(246.6, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5381,7 +5392,7 @@ ) entry( - index = 310, + index = 307, label = 'N2H3 + CH3 <=> N2H2 + CH4', kinetics = Arrhenius(A=(1.395e+01, 'cm^3/(mol*s)'), n=3.290, Ea=(505.7, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5394,7 +5405,7 @@ ) entry( - index = 311, + index = 308, label = 'N2H3 + CH3 <=> H2NN(S) + CH4', kinetics = Arrhenius(A=(4.065e+01, 'cm^3/(mol*s)'), n=3.045, Ea=(1859, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5407,7 +5418,7 @@ ) entry( - index = 312, + index = 309, label = 'N2H3 + NH2 <=> N2H2 + NH3', kinetics = Arrhenius(A=(6.075e-01, 'cm^3/(mol*s)'), n=3.574, Ea=(1194, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5420,8 +5431,9 @@ ) entry( - index = 313, + index = 310, label = 'N2H3 + NH2 <=> H2NN(S) + NH3', + duplicate = True, kinetics = Arrhenius(A=(1.111e+01, 'cm^3/(mol*s)'), n=3.080, Ea=(211.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Dievart2020]""", @@ -5433,20 +5445,44 @@ ) entry( - index = 314, - label = 'N2H2 + H <=> NNH + H2', - kinetics = Arrhenius(A=(3.886e+08, 'cm^3/(mol*s)'), n=1.732, Ea=(738.2, 'cal/mol'), - T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - shortDesc = u"""[Dievart2020]""", + index=432, + label="N2H3 + NH2 <=> H2NN(S) + NH3", + duplicate=True, + kinetics=Chebyshev( + coeffs=[ + [11.8587, -0.720541, -0.135785, 0.00199697], + [0.303136, 0.802251, 0.110296, -0.0164717], + [-0.0197441, 0.0133575, 0.0483838, 0.0121341], + [0.0146729, -0.0808526, -0.0112121, 0.00442436], + [0.0408972, -0.0273676, -0.0129358, -0.00137426], + [0.0287508, 0.00134059, -0.00304271, -0.0013336]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar'), + ), + shortDesc=u"""[GrinbergDana2019]""", + longDesc= + u""" + PDep route, showed to be more dominant than the direct H Abstraction route in the "NH3-1" paper. + """, +) + +entry( + index = 311, + label = 'N2H2 + H <=> NNH + H2', # add our pdep, take DnC comment there + kinetics = Arrhenius(A=(4.82e+08, 'cm^3/(mol*s)'), n=1.76, Ea=(739, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""[Sarathy2020]""", longDesc = u""" -Table 9 -Calculated at the CCSD(T)/CSB//M06-2x-D3/aug-cc-pVTZ level of theory +CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) +Direct H Abstraction route + +PDep route also available from [Dievart2020], Table 9, Calculated at the CCSD(T)/CSB//M06-2x-D3/aug-cc-pVTZ level of theory: + kinetics = Arrhenius(A=(3.886e+08, 'cm^3/(mol*s)'), n=1.732, Ea=(738.2, 'cal/mol'), + T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), """, ) entry( - index = 315, + index = 312, label = 'N2H2 + CH3 <=> NNH + CH4', kinetics = Arrhenius(A=(1.855e+03, 'cm^3/(mol*s)'), n=3.045, Ea=(904.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5459,7 +5495,7 @@ ) entry( - index = 316, + index = 313, label = 'N2H2 + NH2 <=> NNH + NH3', kinetics = Arrhenius(A=(2.711e+05, 'cm^3/(mol*s)'), n=2.226, Ea=(-1034, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5472,7 +5508,7 @@ ) entry( - index = 317, + index = 314, label = 'CH4 + NH2 <=> CH3 + NH3', kinetics = Arrhenius(A=(1.402e+00, 'cm^3/(mol*s)'), n=3.793, Ea=(7961.5, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5490,7 +5526,7 @@ ) entry( - index = 318, + index = 315, label = 'C2H6 + NH2 <=> C2H5 + NH3', kinetics = Arrhenius(A=(1.405e+01, 'cm^3/(mol*s)'), n=3.619, Ea=(5816.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), @@ -5503,7 +5539,7 @@ ) entry( - index=319, + index=316, label='HNO2 <=> HONO', kinetics = PDepArrhenius( pressures=([1.000E-01, 2.154E-01, 4.641E-01, 1.000E+00, 2.154E+00, @@ -5529,12 +5565,14 @@ ) entry( - index=320, - label='H2NO + OH <=> HNO + H2O', - kinetics=Arrhenius(A=(2.14e+15, 'cm^3/(mol*s)'), n=-0.751, Ea=(-922, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + index=317, + label='NH2O + OH <=> HNO + H2O', + kinetics=Arrhenius(A=(2.14e+15, 'cm^3/(mol*s)'), n=-0.751, Ea=(-464, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc=u"""[Klippenstein2022]""", longDesc= u""" +p. 6 CASPT2/CBS//CASPT2/cc-pVTZ-F12 Also available from [Glarborg2022] @@ -5545,27 +5583,27 @@ ) entry( - index=321, - label='H2NO + OH <=> NH2OOH', + index=318, + label='NH2O + OH <=> NH2OOH', kinetics=PDepArrhenius( pressures=([0.1, 1, 10, 100, 300], 'bar'), arrhenius=[ - Arrhenius(A=(6.07E+24, 'cm^3/(mol*s)'), n=-5.64, Ea=(2715, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - Arrhenius(A=(3.37E+26, 'cm^3/(mol*s)'), n=-5.84, Ea=(2589, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - Arrhenius(A=(2.18E+28, 'cm^3/(mol*s)'), n=-6.07, Ea=(3036, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - Arrhenius(A=(1.98E+29, 'cm^3/(mol*s)'), n=-6.02, Ea=(3835, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - Arrhenius(A=(1.48E+29, 'cm^3/(mol*s)'), n=-5.82, Ea=(4215, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(6.07E+24, 'cm^3/(mol*s)'), n=-5.64, Ea=(1366, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.37E+26, 'cm^3/(mol*s)'), n=-5.84, Ea=(1303, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(2.18E+28, 'cm^3/(mol*s)'), n=-6.07, Ea=(1528, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.98E+29, 'cm^3/(mol*s)'), n=-6.02, Ea=(1930, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.48E+29, 'cm^3/(mol*s)'), n=-5.82, Ea=(2121, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), ]), shortDesc=u"""[Klippenstein2022]""", longDesc= u""" CASPT2/CBS//CASPT2/cc-pVTZ-F12 -Note that the rate expression at 300 bar may be of limited validity due to the effect of non-binary collisions +(The rate expression at 300 bar may be of limited validity due to the effect of non-binary collisions) """, ) entry( - index=322, + index=319, label='NO + OH <=> HONO', kinetics=Troe( arrheniusHigh=Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0.3, Ea=(0.0, 'cal/mol'), T0=(1, 'K')), @@ -5580,65 +5618,1611 @@ ) entry( - index=323, - label='HNO + H <=> H2NO', - kinetics=Lindemann( - arrheniusHigh=Arrhenius(A=(5.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(3250, 'cal/mol'), T0=(1, 'K')), - arrheniusLow=Arrhenius(A=(1.5e+19, 'cm^6/(mol^2*s)'), n=-1.632, Ea=(0.0, 'cal/mol'), T0=(1, 'K'))), + index=320, + label="NO + H <=> HNO", + degeneracy=1, + elementary_high_p=True, + kinetics=Troe( + arrheniusHigh=Arrhenius(A=(1.5e+15, 'cm^3/(mol*s)'), n=-0.410, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow=Arrhenius(A=(2.4e+14, 'cm^6/(mol^2*s)'), n=0.206, Ea=(-1550, 'cal/mol'), T0=(1, 'K')), + alpha=0.82, T3=(1e-30, 'K'), T1=(1e+30, 'K'), T2=(1e+30, 'K'), efficiencies={'N#N': 1.6, 'N': 4}), shortDesc=u"""[Glarborg2022]""", longDesc= u""" -arrheniusHigh is based on a 1993 calculation from https://doi.org/10.1063/1.465700 -arrheniusLow is based on [DeanBozz2000] +Recommended rate by Glarborg2022 (also by the NOx2018 library) +based on: https://doi.org/10.1002/kin.10137 """, ) entry( - index=324, - label='H2NO + NH2 <=> NH3 + HNO', - kinetics=Arrhenius(A=(1.8e+06, 'cm^3/(mol*s)'), n=1.94, Ea=(-580, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(373, 'K')), - shortDesc=u"""[DeanBozz2000]""", + index=321, + label='NO2 + H <=> NO + OH', + kinetics=Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.0, Ea=(362, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2022]""", longDesc= u""" -This is the recommended rate in [Glarborg2022] +Recommended by Glarborg2022 (also by the NOx2018 library) """, ) +entry( + index=322, + label='N + HO2 <=> O2 + NH', + kinetics=Arrhenius(A=(27.7894, 'cm^3/(mol*s)'), n=3.47248, Ea=(5.49367, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x1 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=323, + label='HO2 + NH <=> N + H2O2', + kinetics=Arrhenius(A=(0.211726, 'cm^3/(mol*s)'), n=4.02063, Ea=(15.4615, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x2 + CBS-QB3 + """, +) + +entry( + index=324, + label='N + HNO2 <=> NO2 + NH', + kinetics=Arrhenius(A=(0.0284234, 'cm^3/(mol*s)'), n=4.42306, Ea=(13.72, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x3 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + entry( index=325, - label='H2NO + NO2 <=> HNO + HONO', - kinetics=Arrhenius(A=(8.0e+11, 'cm^3/(mol*s)'), n=0.0, Ea=(6000, 'cal/mol'), T0=(1, 'K')), - shortDesc=u"""[Glarborg2022]""", + label='N + HNO <=> NO + NH', + kinetics=Arrhenius(A=(9.14196e+06, 'cm^3/(mol*s)'), n=2.17825, Ea=(7.62254, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", longDesc= -u""" -est. -""", + u""" + x4 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, ) entry( index=326, - label="NO + H <=> HNO", - degeneracy=1, - elementary_high_p=True, - kinetics=Troe( - arrheniusHigh=Arrhenius(A=(1.5e+15, 'cm^3/(mol*s)'), n=-0.41, Ea=(0, 'cal/mol'), T0=(1, 'K')), - arrheniusLow=Arrhenius(A=(2.4e+14, 'cm^6/(mol^2*s)'), n=0.206, Ea=(-1550, 'cal/mol'), T0=(1, 'K')), - alpha=0.82, T3=(1e-30, 'K'), T1=(1e+30, 'K'), T2=(1e+30, 'K'), efficiencies={'N#N': 1.6}), - shortDesc=u"""[Glarborg2022]""", + label='N + N2H2 <=> NH + NNH', + kinetics=Arrhenius(A=(2.18748, 'cm^3/(mol*s)'), n=3.96904, Ea=(16.2408, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", longDesc= -u""" -Recommended rate by Glarborg2022 (also by the NOx2018 library) -based on: https://doi.org/10.1002/kin.10137 -""", + u""" + x5 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, ) entry( index=327, - label='NO2 + H <=> NO + OH', - kinetics=Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.0, Ea=(362, 'cal/mol'), T0=(1, 'K')), - shortDesc=u"""[Glarborg2022]""", + label='N + NH2OH <=> NH + NH2O', + kinetics=Arrhenius(A=(4.47106e-05, 'cm^3/(mol*s)'), n=5.05219, Ea=(28.4545, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", longDesc= -u""" -Recommended by Glarborg2022 (also by the NOx2018 library) -""", + u""" + x6 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=328, + label='NH + HNNO <=> N + NH2NO', + kinetics=Arrhenius(A=(4.6901e-38, 'cm^3/(mol*s)'), n=14.1294, Ea=(4.17644, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x7 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=329, + label='N + NHOH <=> NH + HNO', + kinetics=Arrhenius(A=(30.8138, 'cm^3/(mol*s)'), n=3.39795, Ea=(22.6251, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x8 + CBS-QB3 + """, +) + +entry( + index=330, + label='NH + NHOH <=> NH2OH + N', + kinetics=Arrhenius(A=(2.85669e-06, 'cm^3/(mol*s)'), n=5.32063, Ea=(14.7829, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x9 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=331, + label='N2H3 + NH <=> N2H4 + N', + kinetics=Arrhenius(A=(0.000418231, 'cm^3/(mol*s)'), n=4.35534, Ea=(22.4657, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x10 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=332, + label='H2NN(T) + NH <=> N2H3 + N', + kinetics=Arrhenius(A=(0.015648, 'cm^3/(mol*s)'), n=4.16309, Ea=(11.1711, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x12 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=333, + label='N + NH3O <=> NH + NH2O', + kinetics=Arrhenius(A=(93489,'cm^3/(mol*s)'), n=2.70273, Ea=(6.99122,'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x13 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=334, + label='NH + O2 <=> O + HNO(T)', + kinetics=Arrhenius(A=(4.61e+05, 'cm^3/(mol*s)'), n=2.0, Ea=(6500, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')), + shortDesc=u"""[Miller1992]""", + longDesc= + u""" + Part of the "NOx" subset + k3 + BAC-MP4 + + Also studied by 10.1021/jp902527a + """, +) + +entry( + index=335, + label='NH + HO2 <=> NH2 + O2', + duplicate = True, + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(2.17541e-26, 'cm^3/(mol*s)'), n=11.1378, Ea=(75.2695, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), # m = 2 + Arrhenius(A=(3947.27, 'cm^3/(mol*s)'), n=2.95763, Ea=(-5.69126, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), # m = 4 + ], + ), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x16 + Combining doublet and quartet surfaces + The doublet rate is insignificant relative to the quartet rate + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=336, + label='NH + H2O2 <=> HO2 + NH2', + kinetics=Arrhenius(A=(0.000171391, 'cm^3/(mol*s)'), n=4.92081, Ea=(14.0127, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x17 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=337, + label='NH + HNO2 <=> NO2 + NH2', + kinetics=Arrhenius(A=(73.1449, 'cm^3/(mol*s)'), n=3.4912, Ea=(-2.15416, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x19 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=338, + label='NH2O + NH <=> HNO + NH2', + kinetics=Arrhenius(A=(4251.49, 'cm^3/(mol*s)'), n=2.55939, Ea=(3.73373, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x20 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=339, + label='NH + NHOH <=> HNO + NH2', + kinetics=Arrhenius(A=(218124, 'cm^3/(mol*s)'), n=2.23762, Ea=(10.844, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x21 + CBS-QB3 + """, +) + +entry( + index=340, + label='NH + N2H3 <=> NH2 + H2NN(T)', + kinetics=Arrhenius(A=(0.154773, 'cm^3/(mol*s)'), n=3.93965, Ea=(7.28875, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x23 + This is the multiplicity 4 surface, could not find a TS on the multiplicity 2 surface. + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=341, + label='NH + HO2 <=> O2 + NH2', + duplicate=True, + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(2.39523e-26, 'cm^3/(mol*s)'), n=11.126, Ea=(74.9584, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), # m = 2 + Arrhenius(A=(4342.52, 'cm^3/(mol*s)'), n=2.94613, Ea=(-5.79413, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), # m = 4 + ], + ), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x24 + Combining doublet and quartet surfaces + The doublet rate is insignificant relative to the quartet rate + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=342, + label='HNNO + NH2 <=> NH + NH2NO', + kinetics=Arrhenius(A=(1.27732e-07, 'cm^3/(mol*s)'), n=5.52596, Ea=(42.4149, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x27 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=343, + label='HO2 + NH3 <=> H2O2 + NH2', + kinetics=Arrhenius(A=(0.132333, 'cm^3/(mol*s)'), n=4.13768, Ea=(77.0269, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x29 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=344, + label='N2H3 + H <=> H2NN(T) + H2', + kinetics=Arrhenius(A=(4.33362e+07, 'cm^3/(mol*s)'), n=1.78415, Ea=(3.69912, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x30 + CCSD(T)-F12/cc-pvtz-f12//wb97xd/def2tzvp + """, +) + +entry( + index=345, + label='HO2 + N2H3 <=> H2O2 + H2NN(T)', + kinetics=Arrhenius(A=(0.00201841, 'cm^3/(mol*s)'), n=4.04044, Ea=(12.2982, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x32 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=346, + label='HO2 + N2H4 <=> H2O2 + N2H3', + kinetics=Arrhenius(A=(0.00431241, 'cm^3/(mol*s)'), n=4.18584, Ea=(8.85035, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x33 + CBS-QB3 + """, +) + +entry( + index=347, + label='NHOH + N2H3 <=> N2H4 + HNO', + kinetics=Arrhenius(A=(3.63865, 'cm^3/(mol*s)'), n=3.21359, Ea=(-2.75823, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x38 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP + """, +) + +entry( + index=348, + label='NNH + N2H4 <=> N2H2 + N2H3', + kinetics=Arrhenius(A=(8.90238e-06, 'cm^3/(mol*s)'), n=5.00138, Ea=(85.1537, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x39 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=349, + label='NHOH + N2H4 <=> NH2OH + N2H3', + kinetics=Arrhenius(A=(1.16857e-06, 'cm^3/(mol*s)'), n=4.9734, Ea=(20.0134, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x41 + CBS-QB3 + """, +) + +entry( + index=350, + label='HNNO + N2H4 <=> NH2NO + N2H3', + kinetics=Arrhenius(A=(0.946419, 'cm^3/(mol*s)'), n=3.53388, Ea=(35.23, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x42 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=351, + label='NH2OH + N2H3 <=> NH2O + N2H4', + kinetics=Arrhenius(A=(0.284206, 'cm^3/(mol*s)'), n=3.40875, Ea=(35.7095, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x43 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=352, + label='H2NN(T) + NH2OH <=> NH2O + N2H3', + kinetics=Arrhenius(A=(0.0436834, 'cm^3/(mol*s)'), n=3.62578, Ea=(0.357605, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x46 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=353, + label='H2NN(T) + NH2OH <=> NHOH + N2H3', + kinetics=Arrhenius(A=(0.00222861, 'cm^3/(mol*s)'), n=4.08146, Ea=(10.7837, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x48 + CBS-QB3 + """, +) + +entry( + index=354, + label='H2NN(T) + NH2NO <=> HNNO + N2H3', + kinetics=Arrhenius(A=(1.98585e-12, 'cm^3/(mol*s)'), n=6.64611, Ea=(4.94275, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x50 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=355, + label='HNO + NNH <=> NO + N2H2', + kinetics=Arrhenius(A=(6.14893e-05,'cm^3/(mol*s)'), n=4.69717, Ea=(15.0533,'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x51 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=356, + label='HNO + NH2O <=> NO + NH2OH', + kinetics=Arrhenius(A=(2.05244, 'cm^3/(mol*s)'), n=3.41689, Ea=(-3.88395, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x52 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=357, + label='HNO + NHOH <=> NO + NH2OH', + kinetics=Arrhenius(A=(0.156126, 'cm^3/(mol*s)'), n=3.85677, Ea=(-7.82899, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x53 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=358, + label='HNO + NH2O <=> NO + NH3O', + kinetics=Arrhenius(A=(0.000260618, 'cm^3/(mol*s)'), n=4.2297, Ea=(29.7365, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x54 + CBS-QB3 + """, +) + +entry( + index=359, + label='HNO + HNNO <=> NO + NH2NO', + kinetics=Arrhenius(A=(515.701, 'cm^3/(mol*s)'), n=3.01312, Ea=(25.5287, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x55 + CBS-QB3 + """, +) + +entry( + index=360, + label='HNO + NO2 <=> NO + HNO2', + kinetics=Arrhenius(A=(175.432, 'cm^3/(mol*s)'), n=3.22162, Ea=(31.3428, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x56 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=361, + label='NH2O + NO <=> HNO + HNO', + kinetics=Arrhenius(A=(0.0176994, 'cm^3/(mol*s)'), n=4.03806, Ea=(84.6598, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x60 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP + ** include, JIM MILLER ESTIMATED, USED BY P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68. + """, +) + +entry( + index=362, + label='NO2 + N2H2 <=> HNO2 + NNH', + kinetics=Arrhenius(A=(0.000226061, 'cm^3/(mol*s)'), n=4.91241, Ea=(18.8216, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x63 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=363, + label='NO2 + HNO2 <=> NO2 + HONO', + kinetics=Arrhenius(A=(1.74489e-21, 'cm^3/(mol*s)'), n=9.44235, Ea=(70.3648, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x64 + CBS-QB3 + """, +) + +entry( + index=364, + label='NO2 + NH3O <=> HNO2 + NH2O', + kinetics=Arrhenius(A=(159.337, 'cm^3/(mol*s)'), n=3.29524, Ea=(19.5154, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x65 + CCSD(T)-F12/cc-pvtz-f12//wb97xd/def2tzvp + """, +) + +entry( + index=365, + label='HONO + H2NN(T) <=> NO2 + N2H3', + kinetics=Arrhenius(A=(0.00955069, 'cm^3/(mol*s)'), n=4.02649, Ea=(12.2148, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x66 + CBS-QB3 + """, +) + +entry( + index=366, + label='HO2 + HONO <=> NO2 + H2O2', + kinetics=Arrhenius(A=(4.05386e-06, 'cm^3/(mol*s)'), n=5.04565, Ea=(38.7712, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x67 + CBS-QB3 + """, +) + +entry( + index=367, + label='HNO2 + HO2 <=> NO2 + H2O2', + kinetics=Arrhenius(A=(0.00213862, 'cm^3/(mol*s)'), n=4.53665, Ea=(0.871945, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x68 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=368, + label='HONO + NHOH <=> NO2 + NH2OH', + kinetics=Arrhenius(A=(2731.65, 'cm^3/(mol*s)'), n=2.31076, Ea=(18.3768, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x69 + CBS-QB3 + """, +) + +entry( + index=369, + label='HNO2 + NH2O <=> NO2 + NH2OH', + kinetics=Arrhenius(A=(4.95354e-05, 'cm^3/(mol*s)'), n=4.886, Ea=(5.21725, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x71 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=370, + label='HNO2 + HNNO <=> NO2 + NH2NO', + kinetics=Arrhenius(A=(6.49987e-13, 'cm^3/(mol*s)'), n=7.22365, Ea=(49.3044, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x72 + CBS-QB3 + """, +) + +entry( + index=371, + label='HONO + HNNO <=> NO2 + NH2NO', + kinetics=Arrhenius(A=(2.88652e-12, 'cm^3/(mol*s)'), n=6.51918, Ea=(41.6434, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x73 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=372, + label='HONO + H <=> NO + H2O', + kinetics=Arrhenius(A=(502.962, 'cm^3/(mol*s)'), n=3.30766, Ea=(41.3964, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x74 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=373, + label='NO2 + NH2OH <=> HONO + NH2O', + kinetics=Arrhenius(A=(1.28207e-07, 'cm^3/(mol*s)'), n=5.41152, Ea=(23.5494, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x76 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=374, + label='NNH + HO2 <=> N2H2 + O2', + kinetics=Arrhenius(A=(8.30235e-06, 'cm^3/(mol*s)'), n=4.80917, Ea=(5.18822, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x82 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=375, + label='NH2O + HO2 <=> NH3O + O2', + kinetics=Arrhenius(A=(1.61201e-05, 'cm^3/(mol*s)'), n=4.51311, Ea=(8.62701, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x83 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=376, + label='HNNO + HO2 <=> NH2NO + O2', + kinetics=Arrhenius(A=(7.88453, 'cm^3/(mol*s)'), n=3.43698, Ea=(5.53848, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x84 + CBS-QB3 + """, +) + +entry( + index=377, + label='NHOH + O2 <=> HNO + HO2', + kinetics=Arrhenius(A=(0.000376483, 'cm^3/(mol*s)'), n=4.61521, Ea=(75.8714, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x85 + CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/Def2TZVP + ** include, JIM MILLER ESTIMATED, USED BY S.J. Klippenstein et al. + """, +) + +entry( + index=378, + label='HO2 + N2H2 <=> NNH + H2O2', + kinetics=Arrhenius(A=(3.36973, 'cm^3/(mol*s)'), n=3.53454, Ea=(-1.79879, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x88 + CBS-QB3 + """, +) + +entry( + index=379, + label='NH2O + N2H2 <=> NNH + NH2OH', + kinetics=Arrhenius(A=(0.000204599, 'cm^3/(mol*s)'), n=4.61138, Ea=(11.4773, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x89 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=380, + label='NNH + H2NN(S) <=> NNH + N2H2', + kinetics=Arrhenius(A=(0.84716, 'cm^3/(mol*s)'), n=3.91169, Ea=(6.1594, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x91 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=381, + label='NNH + NH3O <=> NH2O + N2H2', + kinetics=Arrhenius(A=(0.0137156,'cm^3/(mol*s)'), n=4.37867, Ea=(35.6236,'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x92 + CBS-QB3 + """, +) + +entry( + index=382, + label='HNNO + N2H2 <=> NNH + NH2NO', + kinetics=Arrhenius(A=(3.8865e-11, 'cm^3/(mol*s)'), n=6.78593, Ea=(-0.745059, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x93 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=383, + label='NHOH + N2H2 <=> NNH + NH2OH', + kinetics=Arrhenius(A=(0.000587998, 'cm^3/(mol*s)'), n=4.5746, Ea=(1.07353, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x94 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=384, + label='NH2O + NH3O <=> NH2O + NH2OH', + kinetics=Arrhenius(A=(0.93416, 'cm^3/(mol*s)'), n=3.47676, Ea=(-7.87813, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x100 + CBS-QB3 + """, +) + +entry( + index=385, + label='NHOH + NH3O <=> NH2O + NH2OH', + kinetics=Arrhenius(A=(9.10472, 'cm^3/(mol*s)'), n=3.66473, Ea=(-5.31092, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x101 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=386, + label='HNNO + NH2OH <=> NH2O + NH2NO', + kinetics=Arrhenius(A=(1.91127e-12, 'cm^3/(mol*s)'), n=6.6384, Ea=(24.1922, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x103 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=387, + label='NHOH + NH2NO <=> HNNO + NH2OH', + kinetics=Arrhenius(A=(1.01102e-10, 'cm^3/(mol*s)'), n=6.24238, Ea=(15.2554, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x104 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=388, + label='N2H3O + HNO <=> NH2NO + NH2O', + kinetics=Arrhenius(A=(1.94018e-06, 'cm^3/(mol*s)'), n=5.14382, Ea=(5.70077, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x107 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2-TZVP + """, +) + +entry( + index=389, + label='NH + N2H3 <=> NH3 + NNH', + kinetics=Arrhenius(A=(40824.2, 'cm^3/(mol*s)'), n=2.38262, Ea=(-3.05802, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x108 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=390, + label='NO + H2NN(S) <=> NHOH + N2', + kinetics=Arrhenius(A=(1.42556, 'cm^3/(mol*s)'), n=3.42359, Ea=(1.9558, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x109 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=391, + label='HNO + HO2 <=> HONHOO', + kinetics=Arrhenius(A=(3.35255, 'cm^3/(mol*s)'), n=2.96577, Ea=(5.53239,'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x111 + RMG Family: HO2 Elimination from Peroxy Radical + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=392, + label='HNO2 + NH2O <=> HONO + NHOH', + kinetics=Arrhenius(A=(0.855685,'cm^3/(mol*s)'), n=3.38223, Ea=(-8.58211, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x112 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=393, + label='NH + H <=> H2 + N', + kinetics=Arrhenius(A=(1.06816e+08, 'cm^3/(mol*s)'), n=1.64895, Ea=(1.98218, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x113 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + + Also available experimentally from [Hanson1990b], R2, p. 860, shock tube. + """, +) + +entry( + index=394, + label='N2H3 + NH2 <=> H2NN(T) + NH3', + kinetics=Arrhenius(A=(7.15894, 'cm^3/(mol*s)'), n=3.26667, Ea=(-6.93272, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x116 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=395, + label='HNO + O2 <=> NO + HO2', + kinetics=Arrhenius(A=(1.90122e-05, 'cm^3/(mol*s)'), n=5.12075, Ea=(31.0018, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2024]""", + longDesc= + u""" + x118 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=396, + label='NH2 + O <=> HNO + H', + kinetics=Arrhenius(A=(2.78e+13, 'cm^3/(mol*s)'), n=-0.065, Ea=(-188, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 +""", +) + +entry( + index=397, + label='NH2 + O <=> NH + OH', + kinetics=Arrhenius(A=(3.09e+3, 'cm^3/(mol*s)'), n=2.84, Ea=(-2780, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 +""", +) + +entry( + index=398, + label='NH2 + O <=> NO + H2', + kinetics=Arrhenius(A=(2.38e+12, 'cm^3/(mol*s)'), n=0.112, Ea=(-347, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 +""", +) + +entry( + index=399, + label="NH + OH <=> HNO + H", + kinetics=Arrhenius(A=(1.51e+14, 'cm^3/(mol*s)'), n=-0.314, Ea=(-308, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Part of the "Thermal de-NOx" mechanism +Table 5 + +Also available from Klippenstein2009a +Table 3, p. 10245 +""", +) + +entry( + index=400, + label='NH + OH <=> NO + H2', + kinetics=Arrhenius(A=(3.43e+13, 'cm^3/(mol*s)'), n=-0.303, Ea=(-336, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 +""", +) + +entry( + index=401, + label="NH + OH <=> H2O + N", + kinetics=Arrhenius(A=(2.61e+7, 'cm^3/(mol*s)'), n=1.66, Ea=(-945, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "Thermal de-NOx" mechanism +ANL1 +Table 5 + +Also available from Klippenstein2009a: +Table 3, p. 10245 + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.59e+07, 'cm^6/(mol^2*s)'), n=1.737, Ea=(-576, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), +calculated at the (CCSD(T) and CAS+1+2+QC level +""", +) + +entry( + index=402, + label="HNO + H <=> NO + H2", + kinetics=Arrhenius(A=(1.66e+10, 'cm^3/(mol*s)'), n=1.18, Ea=(-446, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 + +Also available from Page1992: +calculations done at the CASSCF//(CASSCF and CISD) levels of theory +Also available (in reverse direction) from Tando and Asaba 1976, as reported by [Herron1991] in T range: 2020-3250 K: + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(56500, 'cal/mol'), T0=(1, 'K')), +""", +) + +entry( + index=403, + label="HNO + H <=> NHOH", + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(7.01e+18, 'cm^3/(mol*s)'), n=-3.18, Ea=(2600, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(7.09e+22, 'cm^3/(mol*s)'), n=-3.95, Ea=(2487, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(4.89e+24, 'cm^3/(mol*s)'), n=-4.14, Ea=(3141, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.57e+24, 'cm^3/(mol*s)'), n=-3.79, Ea=(3702, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.03e+24, 'cm^3/(mol*s)'), n=-3.36, Ea=(4710, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 +""", +) + +entry( + index=404, + label='HNO + H <=> NH2O', + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(5.67e+23, 'cm^3/(mol*s)'), n=-4.59, Ea=(5690, 'cal/mol'), T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(5.69e+25, 'cm^3/(mol*s)'), n=-4.80, Ea=(4233, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(2.68e+27, 'cm^3/(mol*s)'), n=-4.94, Ea=(4849, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(2.55e+27, 'cm^3/(mol*s)'), n=-4.63, Ea=(5539, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(4.84e+25, 'cm^3/(mol*s)'), n=-3.87, Ea=(5867, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc= +u""" +ANL1 +Table 5 + +Also available from Glarborg2022: +arrheniusHigh is based on a 1993 calculation from https://doi.org/10.1063/1.465700 +arrheniusLow is based on [DeanBozz2000] +""", +) + +entry( + index=405, + label="NHOH <=> NO + H2", + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(8.49e+25, 's^-1'), n=-4.99, Ea=(53140, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(4.21e+27, 's^-1'), n=-5.20, Ea=(55170, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.47e+28, 's^-1'), n=-5.12, Ea=(56560, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.29e+27, 's^-1'), n=-4.69, Ea=(57520, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(5.76e+24, 's^-1'), n=-3.95, Ea=(58190, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 +""", +) + +entry( + index=406, + label="NHOH <=> NH2O", + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(2.30e+25, 's^-1'), n=-5.13, Ea=(39080, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.47e+26, 's^-1'), n=-5.15, Ea=(41210, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.45e+27, 's^-1'), n=-5.13, Ea=(43280, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(7.74e+27, 's^-1'), n=-4.93, Ea=(45060, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(3.39e+26, 's^-1'), n=-4.26, Ea=(45960, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 +""", +) + +entry( + index=407, + label="NH2O <=> NO + H2", + kinetics=PDepArrhenius( + pressures=([0.01, 0.1, 1, 10, 100], 'bar'), + arrhenius=[ + Arrhenius(A=(1.57e+27, 's^-1'), n=-5.28, Ea=(61560, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.79e+28, 's^-1'), n=-5.32, Ea=(63290, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.42e+28, 's^-1'), n=-5.05, Ea=(64350, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(4.66e+26, 's^-1'), n=-4.39, Ea=(64830, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + Arrhenius(A=(1.65e+23, 's^-1'), n=-3.18, Ea=(64220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')), + ], + ), + shortDesc=u"""[Klippenstein2023]""", + longDesc = +u""" +Part of the "NOx" subset +ANL1 +Table 5 +""", +) + +entry( + index=408, + label="NH2O + HO2 <=> HNO + H2O2", + kinetics=Arrhenius(A=(5.41e+04, 'cm^3/(mol*s)'), n=2.16, Ea=(-3597, 'cal/mol'), + T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Cavallotti2023]""", + longDesc = +u""" +CASPT2 +Table 4 +""", +) + +entry( + index=409, + label="NH2O + NO2 <=> HNO + HONO", + kinetics=Arrhenius(A=(7.95, 'cm^3/(mol*s)'), n=2.95, Ea=(-3293, 'cal/mol'), + T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Cavallotti2023]""", + longDesc = +u""" +CASPT2 +Table 4 +""", +) + +entry( + index=410, + label="NH2O + O2 <=> HNO + HO2", + kinetics=Arrhenius(A=(1.73e05, 'cm^3/(mol*s)'), n=2.19, Ea=(18010, 'cal/mol'), + T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Cavallotti2023]""", + longDesc = +u""" +CASPT2 +Table 4 + +Also available from NOx2018: + kinetics=Arrhenius(A=(2.3e02, 'cm^3/(mol*s)'), n=2.994, Ea=(18900, 'cal/mol'), T0=(1, 'K')), +""", +) + +entry( + index=411, + label="NH2O + NH2 <=> HNO + NH3", + kinetics=Arrhenius(A=(9.49e+12, 'cm^3/(mol*s)'), n=-0.08, Ea=(-1644, 'cal/mol'), + T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Cavallotti2023]""", + longDesc = +u""" +CASPT2 +Table 4 +""", +) + +entry( + index=412, + label="HNO <=> HNO(T)", + kinetics=Arrhenius(A=(1e-5, 's^-1'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), + shortDesc=u"""est.""", + longDesc = +u""" +RMG estimates this spin-forbidden reaction with a high rate coefficient +""", +) + +entry( + index=413, + label="HNO + HNO <=> HNO + HNO(T)", + kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), + shortDesc=u"""est.""", + longDesc = +u""" +RMG estimates this spin-forbidden reaction with a high rate coefficient +""", +) + +entry( + index=414, + label="HNO + HNO <=> HNO(T) + HNO(T)", + kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), + shortDesc=u"""est.""", + longDesc = +u""" +RMG estimates this spin-forbidden reaction with a high rate coefficient +""", +) + +entry( + index=415, + label="HNO + HNO(T) <=> HNO(T) + HNO(T)", + kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), + shortDesc=u"""est.""", + longDesc = +u""" +RMG estimates this spin-forbidden reaction with a high rate coefficient +""", +) + +entry( + index=416, + label="HNO + NHOH <=> HNO(T) + NHOH", + kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')), + shortDesc=u"""est.""", + longDesc = +u""" +RMG estimates this spin-forbidden reaction with a high rate coefficient +""", +) + +entry( + index=419, + label='N2H4 + H <=> N2H3 + H2', + kinetics=Arrhenius(A=(2.76e+05, 'cm^3/(mol*s)'), n=2.56, Ea=(1218, 'cal/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + shortDesc=u"""[Kanno2020]""", + longDesc= + u""" + Table 4 + CBS-QB3//DSD-BLYP-D3(BJ)/Def2-TZVP + """, +) + +entry( + index=420, + label='N2H4 + OH <=> N2H3 + H2O', + kinetics=PDepArrhenius( + pressures=([1, 760, 7600], 'torr'), + arrhenius=[ + Arrhenius(A=(3.49e+08, 'cm^3/(mol*s)'), n=1.544, Ea=(-5.45, 'kJ/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.48e+08, 'cm^3/(mol*s)'), n=1.585, Ea=(-5.86, 'kJ/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.62e+08, 'cm^3/(mol*s)'), n=1.637, Ea=(-6.39, 'kJ/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc=u"""[Huynh2019]""", + longDesc= + u""" + CCSD(T)/CBS//M06-2X/6-311++G(3df,2p) + Fitted Arrhenius expressions to raw data given seperately for each of the three pressures in Table S4 + """, +) + +entry( + index=421, + label='NH + O2 <=> NO2 + H', + kinetics=Arrhenius(A=(2.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(2482, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[DeanBozz2000]""", + longDesc= + u""" + """, +) + +entry( + index=422, + label="NH + O2 <=> HNOO", + degeneracy=1, + elementary_high_p=True, + kinetics=PDepArrhenius( + pressures=([0.1, 1, 10], 'atm'), + arrhenius=[ + Arrhenius(A=(3.5e+23, 'cm^3/(mol*s)'), n=-5, Ea=(2275, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.7e+24, 'cm^3/(mol*s)'), n=-5, Ea=(2295, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.4e+25, 'cm^3/(mol*s)'), n=-5.05, Ea=(2454, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc=u"""[DeanBozz2000]""", + longDesc= + u""" + """, +) + +entry( + index=423, + label="N2O + H <=> HNNO", + kinetics=Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(9082, 'cal/mol'), T0=(1, 'K')), + elementary_high_p=True, + shortDesc=u"""[DeanBozz2000]""", + longDesc= + u""" + Part of the "N2O Pathway" + See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163 + """, +) + +entry( + index=424, + label="NH2 + OH <=> NH2O + H", + kinetics=Arrhenius(A=(6.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(77.1, 'kJ/mol'), T0=(1, 'K')), + shortDesc=u"""[Mousavipour2009]""", + longDesc= + u""" + R3 + CCSD(full)/Aug-cc-pVTZ//B3LYP/6-311++G(3df,3p) + Passes through NH2OH*, should be re-computed as PDep + This work only gives Arrhenius expressions, unclear whether for 1 bar or as high-P-limit + """, +) + +entry( + index=425, + label="NH2 + OH <=> NHOH + H", + duplicate=True, + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(6.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(131.1, 'kJ/mol'), T0=(1, 'K')), + Arrhenius(A=(5.0e+11, 'cm^3/(mol*s)'), n=0, Ea=(107.9, 'kJ/mol'), T0=(1, 'K')), + ], + ), + shortDesc=u"""[Mousavipour2009]""", + longDesc= + u""" + R4 & R5 (cis & trans NHOH) + CCSD(full)/Aug-cc-pVTZ//B3LYP/6-311++G(3df,3p) + Passes through NH2OH*, should be re-computed as PDep + This work only gives Arrhenius expressions, unclear whether for 1 bar or as high-P-limit + """, +) + +entry( + index=426, + label="NO2 + O <=> NO + O2", + duplicate=True, + kinetics=MultiArrhenius( + arrhenius=[ + Arrhenius(A=(2.589e+15, 'cm^3/(mol*s)'), n=-1.035, Ea=(226, 'J/mol'), T0=(1, 'K'), Tmin=(221, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.242e+16, 'cm^3/(mol*s)'), n=-0.861, Ea=(50917, 'J/mol'), T0=(1, 'K'), Tmin=(221, 'K'), Tmax=(3000, 'K')), + ], + ), + shortDesc=u"""[Xu2021]""", + longDesc= + u""" + low-T experiments and high-T W3X-L calculations + """, +) + +entry( + index=427, + label="NH2 <=> NH + H", + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(1.2e+15, 'cm^3/(mol*s)'), n=0, Ea=(318, 'kJ/mol'), + T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(4000, 'K'))), + shortDesc=u"""[Wagner1998]""", + longDesc= + u""" + R5a + Experimental + """, +) + +entry( + index=428, + label='NH2 + HNO <=> NH3 + NO', + duplicate=True, + kinetics=Arrhenius(A=(5.9e+02, 'cm^3/(mol*s)'), n=2.950, Ea=(-3469, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Glarborg2021]""", + longDesc= +u""" +Reaction 7, Table 2, Source: [Glarborg2021], Experimental work re-interpreted using direct measurments from +[Altinay&Macdonald2015]. New parameters obtained with the predicted rate expressions by [ShuchengXu & M.C.Lin2009] +the potential energy surface of this reaction has been computed by single-point calculations at the +CCSD(T)/6-311+G(3df,2p) level based on geometries optimized at the CCSD/6-311++G(d,p) level. +Previously taken from [Lin1996a] in reverse. +Reaction Part of the "Thermal de-NOx" mechanism + k1 on p. 7519 + T range: 300-5000 K + calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory + Added as a training reaction to H_Abstraction +""", +) + +entry( + index = 429, + label='NH2 + HNO <=> NH3 + NO', + duplicate=True, + kinetics=PDepArrhenius( + pressures=([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius=[ + Arrhenius(A=(2.18e-18, 'cm^3/(mol*s)'), n=8.17, Ea=(9064, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.71e-17, 'cm^3/(mol*s)'), n=7.79, Ea=(6576, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.14e-12, 'cm^3/(mol*s)'), n=6.56, Ea=(3279, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.83e-08, 'cm^3/(mol*s)'), n=5.29, Ea=(469, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.70e-05, 'cm^3/(mol*s)'), n=4.49, Ea=(-1157, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.31e-03, 'cm^3/(mol*s)'), n=4.11, Ea=(-1938, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + elementary_high_p = True, + shortDesc=u"""[Lin2009c]""", + longDesc= +u""" +k3, Table II +CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p) +""", +) + +entry( + index=430, + label='NH2 + HNO <=> NH2NO + H', + duplicate=True, + kinetics=PDepArrhenius( + pressures=([1, 10, 100, 760, 7600, 76000], 'torr'), + arrhenius=[ + Arrhenius(A=(2.39e+03, 'cm^3/(mol*s)'), n=2.70, Ea=(256, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.29e+03, 'cm^3/(mol*s)'), n=2.56, Ea=(18, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.07e+04, 'cm^3/(mol*s)'), n=2.36, Ea=(-354, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.43e+05, 'cm^3/(mol*s)'), n=2.15, Ea=(-759, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.21e+06, 'cm^3/(mol*s)'), n=1.97, Ea=(-1166, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.95e+06, 'cm^3/(mol*s)'), n=1.92, Ea=(-1312, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + ], + ), + elementary_high_p = True, + shortDesc=u"""[Lin2009c]""", + longDesc= +u""" +k5, Table II +CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p) +""", +) + +entry( + index=431, + label="N2 <=> N + N", + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(1.89e+18, 'cm^3/(mol*s)'), n=-0.8, Ea=(224.95, 'kcal/mol'), T0=(1, 'K')), + efficiencies={'O': 16.25, '[C-]#[O+]': 18.75, 'O=C=O': 3.75, 'C': 16.25, 'CC': 16.25}), + shortDesc=u"""[Dagaut1998]""", + longDesc= + u""" + R1 Table I + Ultimate source is unclear. + """, +) + +entry( + index=433, + label="HNO + HNO <=> N2O + H2O", + kinetics=Arrhenius(A=(8.4e+8, 'cm^3/(mol*s)'), n=0.0, Ea=(3102, 'cal/mol'), + T0=(1, 'K'), Tmin=(450, 'K'), Tmax=(520, 'K')), + shortDesc=u"""[Herron1991]""", + longDesc= + u""" + based on experimental observations by He et al., 10.1021/j100330a028, https://www.osti.gov/biblio/5992224 + """, +) + +entry( + index = 434, + label = "N2H2 <=> NNH + H", + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(3.8e+13, 'cm^3/(mol*s)'), n=1.2, Ea=(293000, 'kJ/mol'), T0=(1, 'K'))), + shortDesc = u"""[Mei2019]""", + longDesc = +u""" +Reinterpreted rate coefficient based on the Miller and Bowman's work (https://doi.org/10.1016/0360-1285(89)90017-8) +with updated energies by Klippenstein et al. [Klippenstein2009a]. +Actual rate is in their SI: +N2H2+M=NNH+H+M 3.80E+13 1.2 70100 ! PW ZXY_20190214 estimated from 1979 Miller PECS and the PES calculated by SJK2009 JPCA +""", +) + +entry( + index=435, + label="NH3 + NH2 <=> N2H3 + H2", + kinetics=Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0.0, Ea=(58.8, 'kcal/mol'), + T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Marshall2023]""", + longDesc= + u""" + CBS-APNO//M062X/6-311++G(2df,2p) + This is the upper bound for the rate coefficient + """, )