diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 47c7d240a8..76d1159194 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -4790,20 +4790,6 @@ [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', @@ -5774,8 +5760,21 @@ longDesc= u""" x16 - Combining doublet and quarter surfaces - The doublet rate is insignificant relative to the quarter rate + 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=344, + 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"""[NH3]""", + longDesc= + u""" + x17 CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ """, ) @@ -5783,8 +5782,8 @@ entry( index=346, 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')), + 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"""[NH3]""", longDesc= u""" @@ -5806,6 +5805,41 @@ """, ) +entry( + index=351, + 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"""[NH3]""", + 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=354, + 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"""[NH3]""", + longDesc= + u""" + x27 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + entry( index=356, label='HO2 + NH3 <=> H2O2 + NH2', @@ -5819,6 +5853,123 @@ """, ) +entry( + index=359, + 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"""[NH3]""", + longDesc= + u""" + x32 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=366, + 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"""[NH3]""", + longDesc= + u""" + x39 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=369, + 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"""[NH3]""", + longDesc= + u""" + x42 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=370, + 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"""[NH3]""", + longDesc= + u""" + x43 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=378, + 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"""[NH3]""", + longDesc= + u""" + x51 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=379, + 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"""[NH3]""", + longDesc= + u""" + x52 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=380, + 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"""[NH3]""", + longDesc= + u""" + x53 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=383, + 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"""[NH3]""", + longDesc= + u""" + x56 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=395, + 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"""[NH3]""", + longDesc= + u""" + x68 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + entry( index=401, label='H + HONO <=> NO + H2O', @@ -5832,6 +5983,19 @@ """, ) +entry( + index=403, + 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"""[NH3]""", + longDesc= + u""" + x76 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ + """, +) + entry( index=409, label='HO2 + NNH <=> O2 + N2H2', @@ -5845,6 +6009,41 @@ """, ) +entry( + index=410, + 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"""[NH3]""", + longDesc= + u""" + x83 + CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz + """, +) + +entry( + index=413, + 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"""[NH3]""", + 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=418, label='NNH + H2NN(S) <=> NNH + N2H2',