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alongd committed Jul 23, 2023
1 parent baffbd5 commit 31dbc8d
Showing 1 changed file with 217 additions and 18 deletions.
235 changes: 217 additions & 18 deletions input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
Original file line number Diff line number Diff line change
Expand Up @@ -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',
Expand Down Expand Up @@ -5774,17 +5760,30 @@
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
""",
)

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"""
Expand All @@ -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',
Expand All @@ -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',
Expand All @@ -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',
Expand All @@ -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',
Expand Down

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