diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index a4e66dbf23..692017201d 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -5629,28 +5629,6 @@ """, ) -entry( - index=325, - label='NH2O + 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]""", - longDesc= -u""" -This is the recommended rate in [Glarborg2022] -""", -) - -entry( - index=326, - label='NH2O + 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]""", - longDesc= -u""" -est. -""", -) - entry( index=327, label="NO + H <=> HNO", @@ -6635,7 +6613,7 @@ entry( index=400, label='HNO2 + NH2O <=> HONO + HNOH', - kinetics=Arrhenius(A=(0.855685,'cm^3/(mol*s)'), n=3.38223, Ea=(-8.58211,'kJ/mol'), + 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= @@ -6648,7 +6626,7 @@ entry( index=401, label='NH + H <=> H2 + N', - kinetics=Arrhenius(A=(1.06816e+08, 'cm^3/(mol*s)'), n=1.64895, Ea=(1.98218,'kJ/mol'), + 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= @@ -6673,6 +6651,19 @@ """, ) +entry( + index=325, + 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=403, label='NH2 + O <=> HNO + H', @@ -6930,6 +6921,9 @@ 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')), """, )