From c72d55b9b2d8fc21b7144c17d5e28c4106936aef Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 1 May 2024 08:36:59 +0300 Subject: [PATCH] f! PNL --- .../primaryNitrogenLibrary/dictionary.txt | 7 - .../primaryNitrogenLibrary/reactions.py | 355 ++++++++++-------- 2 files changed, 190 insertions(+), 172 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index 440a212c5f..231f22bd35 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -216,13 +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} diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 2bc0e98c16..1779f5656c 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -1740,14 +1740,15 @@ ) entry( - 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 = + 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 +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: @@ -1756,13 +1757,14 @@ ) entry( - 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 = + 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 @@ -1773,14 +1775,14 @@ ) entry( - 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 = + 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 @@ -1919,7 +1921,7 @@ entry( index = 97, - label = "N2H3 + HNO <=> N2H2 + HNOH", + 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]""", @@ -2681,8 +2683,10 @@ 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 +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. @@ -2699,13 +2703,14 @@ 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 """, ) @@ -2753,7 +2758,7 @@ 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 @@ -2769,7 +2774,7 @@ 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 """, ) @@ -2782,7 +2787,7 @@ 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 """, ) @@ -2829,8 +2834,8 @@ 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""" @@ -2850,9 +2855,10 @@ 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""" @@ -2868,7 +2874,8 @@ index = 151, 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""" @@ -2882,9 +2889,10 @@ 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""" @@ -2900,7 +2908,8 @@ index = 153, 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""" @@ -2914,9 +2923,10 @@ 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""" @@ -2932,7 +2942,8 @@ index = 155, 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""" @@ -2947,8 +2958,8 @@ index = 156, 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 = @@ -2965,7 +2976,8 @@ 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""" @@ -3023,6 +3035,9 @@ shortDesc=u"""[Klippenstein2009a]""", longDesc= u""" + +The rate coefficient should be PDep, this rate coefficient should be improved. + Part of the "Thermal de-NOx" mechanism Table 3, p. 10245 T range: 500-2500 K @@ -3059,7 +3074,7 @@ 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 @@ -3072,8 +3087,7 @@ entry( 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 @@ -3097,8 +3111,7 @@ entry( 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 @@ -3121,7 +3134,8 @@ 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""" @@ -3165,14 +3179,14 @@ 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]""", @@ -3193,12 +3207,12 @@ 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]""", @@ -3238,8 +3252,7 @@ entry( 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')), + 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""" @@ -3291,8 +3304,8 @@ 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 = @@ -3308,7 +3321,8 @@ 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""" @@ -3322,7 +3336,8 @@ 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""" @@ -3395,7 +3410,8 @@ 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""" @@ -3409,7 +3425,8 @@ 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""" @@ -3423,7 +3440,8 @@ 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""" @@ -3439,7 +3457,8 @@ 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 = @@ -3455,7 +3474,8 @@ 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""" @@ -3469,7 +3489,8 @@ 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')), + 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""" @@ -3483,7 +3504,8 @@ 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""" @@ -3497,7 +3519,8 @@ 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""" @@ -3512,7 +3535,8 @@ 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""" @@ -3527,7 +3551,8 @@ 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""" @@ -3540,51 +3565,55 @@ entry( index=188, label="HNNO2 <=> NO2 + NH", - 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, 'cm^3/(mol*s)'), n=-9.92, Ea=(46900, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), - arrheniusLow=Arrhenius(A=(5.06e+40, 'cm^3/(mol*s)'), n=-10.92, Ea=(46900, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), + 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 and k1a,1atm + k1a,inf + B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) + + [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 - - B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) """, ) entry( index=189, label="HNNO2 <=> N2O + OH", - 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, 'cm^3/(mol*s)'), n=-13.16, Ea=(44241, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), - arrheniusLow=Arrhenius(A=(1.13e+50, 'cm^3/(mol*s)'), n=-14.16, Ea=(44241, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), + 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 and k1b,1atm - arrheniusLow (k1b,1atm) was given in s^-1 units, here multiplied by P/RT where P=1bar to get to cm^3/(mol*s) units + 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 - B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) """, ) entry( - 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 = + 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 calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory @@ -3593,13 +3622,13 @@ ) entry( - 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 = + 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 calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory @@ -3626,7 +3655,7 @@ entry( index = 193, - label = "HCO + HNO <=> HNOH + CO", + 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')), @@ -3636,7 +3665,7 @@ 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')), @@ -3869,12 +3898,11 @@ ) entry( - index = 207, - label = "HNCO + O <=> NCO + OH", - degeneracy = 1, - kinetics = Arrhenius(A=(3.63e+03, 'cm^3/(mol*s)'), n=2.88, Ea=(10107, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Sarathy2020]""", - 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 "Prompt NO, NCN subset" mechanism CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) @@ -3882,12 +3910,11 @@ ) entry( - index = 208, - 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 k4 @@ -3897,7 +3924,7 @@ 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 at above 1100 K, we can consider shifting to that: +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 @@ -3905,12 +3932,11 @@ ) entry( - index = 209, - 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 @@ -4850,18 +4876,16 @@ ) entry( - index = 269, - label = 'NH2 + HO2 <=> NH3 + O2', + index=269, + label='NH2 + HO2 <=> NH3 + O2', 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=(5.91e7, 'cm^3/(mol*s)'), n=1.59, Ea=(-1373, 'cal/mol'), - T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + 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')), ], ), - shortDesc = u"""[Klippenstein2022]""", - longDesc = + shortDesc=u"""[Klippenstein2022]""", + longDesc= u""" R1a CASPT2/CBS//CASPT2/cc-pVTZ-F12 @@ -4874,12 +4898,12 @@ ) entry( - 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 = + 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 @@ -5598,9 +5622,9 @@ 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')), + 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}), + 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""" @@ -5713,7 +5737,7 @@ entry( index=329, - label='N + HNOH <=> NH + HNO', + 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]""", @@ -5726,7 +5750,7 @@ entry( index=330, - label='NH + HNOH <=> NH2OH + N', + 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]""", @@ -5853,7 +5877,7 @@ entry( index=339, - label='NH + HNOH <=> HNO + NH2', + 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]""", @@ -5967,7 +5991,7 @@ entry( index=347, - label='HNOH + N2H3 <=> N2H4 + HNO', + 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]""", @@ -5993,7 +6017,7 @@ entry( index=349, - label='HNOH + N2H4 <=> NH2OH + N2H3', + 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]""", @@ -6045,7 +6069,7 @@ entry( index=353, - label='H2NN(T) + NH2OH <=> HNOH + N2H3', + 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]""", @@ -6097,7 +6121,7 @@ entry( index=357, - label='HNO + HNOH <=> NO + NH2OH', + 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]""", @@ -6241,7 +6265,7 @@ entry( index=368, - label='HONO + HNOH <=> NO2 + NH2OH', + 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]""", @@ -6358,7 +6382,7 @@ entry( index=377, - label='HNOH + O2 <=> HNO + HO2', + 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]""", @@ -6437,7 +6461,7 @@ entry( index=383, - label='HNOH + N2H2 <=> NNH + NH2OH', + 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]""", @@ -6463,7 +6487,7 @@ entry( index=385, - label='HNOH + NH3O <=> NH2O + NH2OH', + 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]""", @@ -6489,7 +6513,7 @@ entry( index=387, - label='HNOH + NH2NO <=> HNNO + NH2OH', + 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]""", @@ -6528,7 +6552,7 @@ entry( index=390, - label='NO + H2NN(S) <=> HNOH + N2', + 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]""", @@ -6555,7 +6579,7 @@ entry( index=392, - label='HNO2 + NH2O <=> HONO + HNOH', + 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]""", @@ -6929,7 +6953,7 @@ entry( index=416, - label="HNO + HNOH <=> HNO(T) + HNOH", + 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 = @@ -7006,6 +7030,7 @@ index=422, label="NH + O2 <=> HNOO", degeneracy=1, + elementary_high_p=True, kinetics=PDepArrhenius( pressures=([0.1, 1, 10], 'atm'), arrhenius=[ @@ -7049,7 +7074,7 @@ entry( index=425, - label="NH2 + OH <=> HNOH + H", + label="NH2 + OH <=> NHOH + H", duplicate=True, kinetics=MultiArrhenius( arrhenius=[ @@ -7060,7 +7085,7 @@ shortDesc=u"""[Mousavipour2009]""", longDesc= u""" - R4 & R5 (cis & trans HNOH) + 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