From 4e3664cc4021851c22587e66ad1e860a472a35c4 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 10 Aug 2023 02:59:30 +0300 Subject: [PATCH] Added NH3 reactions to the primaryNitrogenLibrary --- .../primaryNitrogenLibrary/dictionary.txt | 48 + .../primaryNitrogenLibrary/reactions.py | 1010 ++++++++++++++++- 2 files changed, 1015 insertions(+), 43 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index edc29036ac..b257afd80f 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 @@ -134,6 +140,13 @@ multiplicity 2 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,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 +154,22 @@ 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} @@ -347,6 +376,16 @@ 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 +1029,12 @@ 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..f1921a3c8e 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -61,6 +61,7 @@ [GlarZha] (RMG's Nitrogen_Glarborg_Zhang_et_al library) Kuiwen Zhang et al. Proceedings of the Combustion Institute, 2013, 34, 617-624, doi: 10.1016/j.proci.2012.06.010 [Goldsmith2019] X. Chen, M.E. Fuller, C.F. Goldsmith, Reaction CHemistry and Engineering, 2019, 4, 323-333, doi: 10.1039/C8RE00201K [Green2014] K. Prozument, Y.V. Suleimanov, B. Buesser, J.M. Oldham, W.H. Green, A.G. Suits, R.W. Field, J. Phys. Chem. Lett. 2014, 5(21), 3641-3648, doi: 10.1021/jz501758p +[GrinbergDana2023] J.M. Velasco, K. Kaplan, K.A. Spiekermann, A. Menon, C. Cao, W.H. Green, A. Grinberg Dana, "Automated Chemical Kinetic Model Generation of NH3 and NH3/H2 Oxidation using a Data-Centric Approach", 2023, in preperation [GRI] (RMG's GRI-Mech3.0-N library) GRI-Mech 3.0, http://www.me.berkeley.edu/gri_mech/ [Hanson1981] T.R. Roose, R.K. Hanson, C.H. Kruger, Symposium (International) on Combustion, 1981, 18(1), 853-862, doi: 10.1016/S0082-0784(81)80089-6 [Hanson1984a] M.Y. Louge, R.K. Hanson, Int. J. Chem. Kin., 1984, 16(3), 231-250, doi: 10.1002/kin.550160306 @@ -3488,20 +3489,6 @@ """, ) -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')), - shortDesc = u"""[Lin1997a]""", - longDesc = -u""" -Part of the "NOx" subset -T range: 300-3500 K -G2 and BAC-MP4 -""", -) - entry( index = 189, label = "HONO + HONO <=> H2O + NO2 + NO", @@ -3901,21 +3888,6 @@ """, ) -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 = -u""" -Part of the "NOx" subset -T range: 300-3300 K -k3 -BAC-MP4 -""", -) - entry( index = 214, label = "NH + O2 <=> NO + OH", @@ -4819,20 +4791,6 @@ [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', @@ -5642,3 +5600,969 @@ Recommended by Glarborg2022 (also by the NOx2018 library) """, ) + +entry( + index=328, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x1 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=329, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x2 + CBS-QB3 + """, +) + +entry( + index=330, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x3 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=331, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x4 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=332, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x5 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=333, + label='N + NH2OH <=> NH + H2NO', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x6 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=334, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x7 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=335, + label='N + HNOH <=> 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"""[GrinbergDana2023]""", + longDesc= + u""" + x8 + CBS-QB3 + """, +) + +entry( + index=336, + label='NH + HNOH <=> N + NH2OH', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x9 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=337, + label='NH + N2H3 <=> N + N2H4', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x10 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=338, + label='NH + H2NN(T) <=> N + N2H3', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x12 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=339, + label='N + NH3O <=> NH + H2NO', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x13 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=340, + label='NH + O2 <=> O + HNO', + kinetics=Arrhenius(A=(1.0E-30, 'cm^3/(mol*s)'), n=0, Ea=(500, 'kJ/mol'), T0=(1, 'K')), + shortDesc=u"""[GrinbergDana2023]""", + longDesc= + u""" + x15 + This reaction is spin-forbidden. It may form a singlet atomic O, but not a triplet O as written here. + Was also studied by [Miller1992] and by doi.org/10.1021/jp902527a, + the latter supports the formation of O(T) and HNO(T). + """, +) + +entry( + index=341, + 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"""[GrinbergDana2023]""", + 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=342, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x17 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=343, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x19 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=344, + label='H2NO + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x20 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=345, + label='NH + HNOH <=> 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"""[GrinbergDana2023]""", + longDesc= + u""" + x21 + CBS-QB3 + """, +) + +entry( + index=346, + 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"""[GrinbergDana2023]""", + 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=347, + 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"""[GrinbergDana2023]""", + 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=348, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x27 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=349, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x29 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=350, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x30 + CCSD(T)-F12/cc-pvtz-f12//wb97xd/def2tzvp + """, +) + +entry( + index=351, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x32 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=352, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x33 + CBS-QB3 + """, +) + +entry( + index=353, + label='HNOH + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x38 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP + """, +) + +entry( + index=354, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x39 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=355, + label='HNOH + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x41 + CBS-QB3 + """, +) + +entry( + index=356, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x42 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=357, + label='NH2OH + N2H3 <=> H2NO + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x43 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=358, + label='H2NN(T) + NH2OH <=> H2NO + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x46 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=359, + label='H2NN(T) + NH2OH <=> HNOH + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x48 + CBS-QB3 + """, +) + +entry( + index=360, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x50 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=361, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x51 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=362, + label='HNO + H2NO <=> 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"""[GrinbergDana2023]""", + longDesc= + u""" + x52 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=363, + label='HNO + HNOH <=> 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"""[GrinbergDana2023]""", + longDesc= + u""" + x53 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=364, + label='HNO + H2NO <=> 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"""[GrinbergDana2023]""", + longDesc= + u""" + x54 + CBS-QB3 + """, +) + +entry( + index=365, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x55 + CBS-QB3 + """, +) + +entry( + index=366, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x56 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=367, + label='H2NO + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x60 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP + """, +) + +entry( + index=368, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x63 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=369, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x64 + CBS-QB3 + """, +) + +entry( + index=370, + label='NO2 + NH3O <=> HNO2 + H2NO', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x65 + CCSD(T)-F12/cc-pvtz-f12//wb97xd/def2tzvp + """, +) + +entry( + index=371, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x66 + CBS-QB3 + """, +) + +entry( + index=372, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x67 + CBS-QB3 + """, +) + +entry( + index=373, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x68 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=374, + label='HONO + HNOH <=> 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"""[GrinbergDana2023]""", + longDesc= + u""" + x69 + CBS-QB3 + """, +) + +entry( + index=375, + label='HNO2 + H2NO <=> 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"""[GrinbergDana2023]""", + longDesc= + u""" + x71 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=376, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x72 + CBS-QB3 + """, +) + +entry( + index=377, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x73 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=378, + label='H + HONO <=> 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"""[GrinbergDana2023]""", + longDesc= + u""" + x74 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=379, + label='NO2 + NH2OH <=> HONO + H2NO', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x76 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=380, + label='HO2 + NNH <=> O2 + N2H2', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x82 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=381, + label='HO2 + H2NO <=> O2 + NH3O', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x83 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=382, + label='HO2 + HNNO <=> O2 + NH2NO', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x84 + CBS-QB3 + """, +) + +entry( + index=383, + label='HNOH + O2 <=> HO2 + HNO', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x85 + CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/Def2TZVP + """, +) + +entry( + index=384, + label='HO2 + HNO <=> O2 + H2NO', + kinetics=Arrhenius(A=(0.00447159, 'cm^3/(mol*s)'), n=3.94392, Ea=(18.1401, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + shortDesc=u"""[GrinbergDana2023]""", + longDesc= + u""" + x86 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + + Also available in reverse from [Sarathy2022], also in NOx2018, Glarborg-Zhang, Glarborg-Gimmenz. + Our rate in our direction is faster at lower Ts. + + 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 = [Sarathy2022], + 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=385, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x88 + CBS-QB3 + """, +) + +entry( + index=386, + label='H2NO + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x89 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=387, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x91 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=388, + label='NNH + NH3O <=> H2NO + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x92 + CBS-QB3 + """, +) + +entry( + index=389, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x93 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=390, + label='HNOH + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x94 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=391, + label='H2NO + NH3O <=> H2NO + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x100 + CBS-QB3 + """, +) + +entry( + index=392, + label='HNOH + NH3O <=> H2NO + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x101 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=393, + label='HNNO + NH2OH <=> H2NO + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x103 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=394, + label='HNOH + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x104 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=395, + label='N2H3O + HNO <=> NH2NO + H2NO', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x107 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2-TZVP + """, +) + +entry( + index=396, + label='NH + N2H3 <=> NHNH2NH', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x108 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=397, + label='NO + H2NN(S) <=> HNOH + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x109 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=398, + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x111 + RMG Family: HO2 Elimination from Peroxy Radical + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=399, + label='HNO2 + H2NO <=> HONO + HNOH', + 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"""[GrinbergDana2023]""", + longDesc= + u""" + x112 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +)