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f! NH3
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@alongd
alongd committed Jul 6, 2023
1 parent ff68cea commit a4204de
Showing 1 changed file with 330 additions and 0 deletions.
330 changes: 330 additions & 0 deletions input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -5642,3 +5642,333 @@
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"""[NH3]""",
longDesc=
u"""
x1
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
""",
)

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"""[NH3]""",
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"""[NH3]""",
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"""[NH3]""",
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"""[NH3]""",
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"""[NH3]""",
longDesc=
u"""
x7
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
""",
)

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"""[NH3]""",
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"""[NH3]""",
longDesc=
u"""
x10
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
""",
)

entry(
index=353,
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"""[NH3]""",
longDesc=
u"""
x16
Combining doublet and quarter surfaces
The doublet rate is insignificant relative to the quarter rate
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
""",
)

entry(
index=347,
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"""[NH3]""",
longDesc=
u"""
x20
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
""",
)

entry(
index=401,
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"""[NH3]""",
longDesc=
u"""
x74
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
""",
)

entry(
index=409,
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"""[NH3]""",
longDesc=
u"""
x82
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
""",
)

















entry(
index=500,
label='NNH + H2NN(S) <=> NNH + N2H2',
kinetics=Arrhenius(A=(0.304282, 'cm^3/(mol*s)'), n=3.72807, Ea=(10.3195, 'kJ/mol'),
T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc=u"""[NH3]""",
longDesc=
u"""
x91
!!! need to upgrade, TS geo is def2tzvp, not aug-cc-pvtz
""",
)

entry(
index=501,
label='NH + HNO <=> HNOH + H',
kinetics=Arrhenius(A=(2.427e-10, 'cm^3/(mol*s)'), n=6.3926, Ea=(108.157, 'kJ/mol'),
T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc=u"""[NH3]""",
longDesc=
u"""
x8
!!! need to upgrade, TS geo is def2tzvp, not aug-cc-pvtz
Disprop, no rates at kinetics nist
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP
""",
)

entry(
index=502,
label='NH3 + HO2 <=> H2O2 + NH2',
kinetics=Arrhenius(A=(0.137145, 'cm^3/(mol*s)'), n=4.11908, Ea=(77.1284, 'kJ/mol'),
T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc=u"""[NH3]""",
longDesc=
u"""
x29
!!! need to upgrade, TS geo is def2tzvp, not aug-cc-pvtz
H_Abs, no rates at kinetics nist, available from family, NOx2018, Glar-Zhang, Glar-Gimenez
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP
""",
)

entry(
index=504,
label='NH + HO2 <=> N + H2O2',
kinetics=Arrhenius(A=(5.82115e+06, 'cm^3/(mol*s)'), n=2.06952, Ea=(257.265, 'kJ/mol'),
T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc=u"""[NH3]""",
longDesc=
u"""
x2
!!! need to upgrade, TS geo is def2tzvp, not aug-cc-pvtz
H_Abs, no rates at kinetics nist
CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP
""",
)


entry(
index=601,
label='HO2 + NH <=> O2 + NH2',
kinetics=Arrhenius(A=(2747.64,'cm^3/(mol*s)'), n=2.92251, Ea=(-5.48422,'kJ/mol'),
T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc=u"""[NH3]""",
longDesc=
u"""
x16 - need to add another multiplicity rate
!!! MIT rate
""",
)

entry(
index=602,
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"""[NH3]""",
longDesc=
u"""
x85
!!! MIT rate
""",
)

entry(
index=603,
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"""[NH3]""",
longDesc=
u"""
x60
!!! MIT rate
""",
)

entry(
index=604,
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"""[NH3]""",
longDesc=
u"""
x38
!!! MIT rate
""",
)

entry(
index=606,
label='H2NO + HNOH <=> HNO + H2NOH',
kinetics=Arrhenius(A=(2.1763,'cm^3/(mol*s)'), n=3.19043, Ea=(-6.02508,'kJ/mol'),
T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc=u"""[NH3]""",
longDesc=
u"""
x106
!!! MIT rate
""",
)

entry(
index=607,
label='NH2NHO + HNO <=> H2NO + NH2NO',
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"""[NH3]""",
longDesc=
u"""
x107
!!! MIT rate
""",
)









# add MIT rates? spawn more jobs?

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