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Halogen kinetics update #549

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7c8f2c7
added `XY_Addition_MultipleBond` training reactions
davidfarinajr Nov 19, 2021
7bc83f0
regenerated `XY_Addition_MultipleBond` tree
davidfarinajr Nov 19, 2021
620a68d
Revised A factors for `1,2_XY_interchange` rules
davidfarinajr Nov 19, 2021
57eb633
added `halocarbene_CO_dimerization` reaction family
davidfarinajr Nov 19, 2021
405803e
added forbidden groups to `1,2_XY_interchange`
davidfarinajr Nov 20, 2021
11ea7e4
added `OD[C]Br` to CHOBr_G4 thermo lib
davidfarinajr Dec 3, 2021
ceba7d0
added `halocarbene_recombination` training reactions
davidfarinajr Dec 3, 2021
3d0e4f1
autogenerated `halocarbene_recombination` tree
davidfarinajr Dec 3, 2021
5245f70
Added `1,3_sigmatropic_rearrangement` halogen training rxns
davidfarinajr Dec 9, 2021
9cc94d1
added `halogens_pdep` kinetics library
davidfarinajr Dec 10, 2021
dc369bd
regen BM rules for halogen families with new fitting algorithm
davidfarinajr Dec 17, 2021
27cda9a
fixup for `halocarbene_CO_dimerization` groups
davidfarinajr Dec 19, 2021
d2a6c96
added `halocarbene_CO_dimerization` to family images
davidfarinajr Dec 20, 2021
870ef88
removed halogen seed mechs
davidfarinajr Mar 28, 2022
e701114
added Tmin and Tmax to kinetics data for halogen kinetics
davidfarinajr Mar 28, 2022
c42d973
moving locations of halogen kinetics libraries
davidfarinajr Mar 28, 2022
2eb93fb
added HE to CF2BrCl library
davidfarinajr Mar 28, 2022
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51 changes: 50 additions & 1 deletion input/kinetics/families/1,2_XY_interchange/groups.py
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Original file line number Diff line number Diff line change
Expand Up @@ -190,4 +190,53 @@
L3: OBr
L3: OCl
"""
)
)

forbidden(
label = "BrF",
group =
"""
1 *1 Br1s u0 {2,S}
2 *2 Cs u0 {1,S} {3,S}
3 *3 Cs u0 {2,S} {4,S}
4 *4 F1s u0 {3,S}
""",
shortDesc = """""",
longDesc =
"""
Avoid duplicate reactions
""",
)

forbidden(
label = "BrCl",
group =
"""
1 *1 Br1s u0 {2,S}
2 *2 Cs u0 {1,S} {3,S}
3 *3 Cs u0 {2,S} {4,S}
4 *4 Cl1s u0 {3,S}
""",
shortDesc = """""",
longDesc =
"""
Avoid duplicate reactions
""",
)

forbidden(
label = "ClF",
group =
"""
1 *1 Cl1s u0 {2,S}
2 *2 Cs u0 {1,S} {3,S}
3 *3 Cs u0 {2,S} {4,S}
4 *4 F1s u0 {3,S}
""",
shortDesc = """""",
longDesc =
"""
Avoid duplicate reactions
""",

)
24 changes: 12 additions & 12 deletions input/kinetics/families/1,2_XY_interchange/rules.py
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Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,7 @@
index = 0,
label = "XY",
kinetics = ArrheniusEP(
A = (1e+10, 's^-1'),
A = (1e+13, 's^-1'),
n = 0,
alpha = 0,
E0 = (250, 'kJ/mol'),
Expand All @@ -33,7 +33,7 @@
index = 1,
label = "YY",
kinetics = ArrheniusEP(
A = (1e+10, 's^-1'),
A = (1e+13, 's^-1'),
n = 0,
alpha = 0,
E0 = (200, 'kJ/mol'),
Expand All @@ -48,7 +48,7 @@
index = 2,
label = "FF",
kinetics = ArrheniusEP(
A = (1e+10, 's^-1'),
A = (1e+13, 's^-1'),
n = 0,
alpha = 0,
E0 = (289, 'kJ/mol'),
Expand All @@ -63,7 +63,7 @@
index = 3,
label = "ClCl",
kinetics = ArrheniusEP(
A = (1e+10, 's^-1'),
A = (1e+13, 's^-1'),
n = 0,
alpha = 0,
E0 = (183, 'kJ/mol'),
Expand All @@ -78,7 +78,7 @@
index = 4,
label = "BrBr",
kinetics = ArrheniusEP(
A = (1e+10, 's^-1'),
A = (1e+13, 's^-1'),
n = 0,
alpha = 0,
E0 = (141, 'kJ/mol'),
Expand All @@ -93,7 +93,7 @@
index = 5,
label = "FCl",
kinetics = ArrheniusEP(
A = (1e+10, 's^-1'),
A = (1e+13, 's^-1'),
n = 0,
alpha = 0,
E0 = (236, 'kJ/mol'),
Expand All @@ -108,7 +108,7 @@
index = 6,
label = "ClBr",
kinetics = ArrheniusEP(
A = (1e+10, 's^-1'),
A = (1e+13, 's^-1'),
n = 0,
alpha = 0,
E0 = (162, 'kJ/mol'),
Expand All @@ -123,7 +123,7 @@
index = 7,
label = "FBr",
kinetics = ArrheniusEP(
A = (1e+10, 's^-1'),
A = (1e+13, 's^-1'),
n = 0,
alpha = 0,
E0 = (216, 'kJ/mol'),
Expand All @@ -138,7 +138,7 @@
index = 8,
label = "OY",
kinetics = ArrheniusEP(
A = (1e+10, 's^-1'),
A = (1e+13, 's^-1'),
n = 0,
alpha = 0,
E0 = (250, 'kJ/mol'),
Expand All @@ -153,7 +153,7 @@
index = 9,
label = "OF",
kinetics = ArrheniusEP(
A = (1e+10, 's^-1'),
A = (1e+13, 's^-1'),
n = 0,
alpha = 0,
E0 = (299, 'kJ/mol'),
Expand All @@ -172,7 +172,7 @@
index = 10,
label = "OCl",
kinetics = ArrheniusEP(
A = (1e+10, 's^-1'),
A = (1e+13, 's^-1'),
n = 0,
alpha = 0,
E0 = (244.5, 'kJ/mol'),
Expand All @@ -191,7 +191,7 @@
index = 11,
label = "OBr",
kinetics = ArrheniusEP(
A = (1e+10, 's^-1'),
A = (1e+13, 's^-1'),
n = 0,
alpha = 0,
E0 = (222.5, 'kJ/mol'),
Expand Down
66 changes: 66 additions & 0 deletions input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -214,3 +214,69 @@ C4H4N2O-2
10 H u0 p0 c0 {6,S}
11 H u0 p0 c0 {7,S}

C3H2BrF3
1 *4 Br u0 p3 c0 {5,S}
2 F u0 p3 c0 {6,S}
3 F u0 p3 c0 {7,S}
4 F u0 p3 c0 {7,S}
5 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S}
6 *2 C u0 p0 c0 {2,S} {5,S} {7,D}
7 *1 C u0 p0 c0 {3,S} {4,S} {6,D}
8 H u0 p0 c0 {5,S}
9 H u0 p0 c0 {5,S}

C3H2BrF3-2
1 *4 Br u0 p3 c0 {5,S}
2 F u0 p3 c0 {5,S}
3 F u0 p3 c0 {5,S}
4 F u0 p3 c0 {6,S}
5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S}
6 *2 C u0 p0 c0 {4,S} {5,S} {7,D}
7 *3 C u0 p0 c0 {6,D} {8,S} {9,S}
8 H u0 p0 c0 {7,S}
9 H u0 p0 c0 {7,S}

C3H2F4
1 *4 F u0 p3 c0 {5,S}
2 F u0 p3 c0 {6,S}
3 F u0 p3 c0 {7,S}
4 F u0 p3 c0 {7,S}
5 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S}
6 *2 C u0 p0 c0 {2,S} {5,S} {7,D}
7 *1 C u0 p0 c0 {3,S} {4,S} {6,D}
8 H u0 p0 c0 {5,S}
9 H u0 p0 c0 {5,S}

C3H2F4-2
1 *4 F u0 p3 c0 {5,S}
2 F u0 p3 c0 {5,S}
3 F u0 p3 c0 {5,S}
4 F u0 p3 c0 {6,S}
5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S}
6 *2 C u0 p0 c0 {4,S} {5,S} {7,D}
7 *3 C u0 p0 c0 {6,D} {8,S} {9,S}
8 H u0 p0 c0 {7,S}
9 H u0 p0 c0 {7,S}

C3H2ClF3
1 *4 Cl u0 p3 c0 {5,S}
2 F u0 p3 c0 {6,S}
3 F u0 p3 c0 {7,S}
4 F u0 p3 c0 {7,S}
5 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S}
6 *2 C u0 p0 c0 {2,S} {5,S} {7,D}
7 *1 C u0 p0 c0 {3,S} {4,S} {6,D}
8 H u0 p0 c0 {5,S}
9 H u0 p0 c0 {5,S}

C3H2ClF3-2
1 *4 Cl u0 p3 c0 {5,S}
2 F u0 p3 c0 {5,S}
3 F u0 p3 c0 {5,S}
4 F u0 p3 c0 {6,S}
5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S}
6 *2 C u0 p0 c0 {4,S} {5,S} {7,D}
7 *3 C u0 p0 c0 {6,D} {8,S} {9,S}
8 H u0 p0 c0 {7,S}
9 H u0 p0 c0 {7,S}

72 changes: 72 additions & 0 deletions input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -175,3 +175,75 @@
""",
)

entry(
index = 12,
label = "C3H2BrF3 <=> C3H2BrF3-2",
degeneracy = 1.0,
kinetics = Arrhenius(A=(2.5058e+11,'s^-1'), n=0.533491, Ea=(191.066,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.20251, dn = +|- 0.0242278, dEa = +|- 0.131847 kJ/mol"""),
rank = 7,
shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""",
longDesc =
"""
Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set
barrier = 190.947 kJ/mol

F 1.142374 1.421228 0.222554
Br 0.2998 -1.605588 1.808404
F 1.456428 -0.394382 -0.864311
F -1.495381 1.139496 0.19698
C 0.623179 0.355554 -0.24947
C -0.75609 0.170015 -0.333055
C -1.230603 -1.082411 -0.525959
H -0.591708 -1.846995 -0.93513
H -2.272469 -1.300136 -0.341214
""",
)

entry(
index = 13,
label = "C3H2F4 <=> C3H2F4-2",
degeneracy = 1.0,
kinetics = Arrhenius(A=(2.11883e+10,'s^-1'), n=0.811585, Ea=(262.426,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.30388, dn = +|- 0.0348607, dEa = +|- 0.18971 kJ/mol"""),
rank = 7,
shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""",
longDesc =
"""
Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set
barrier = 264.035 kJ/mol

F -1.409595 -0.339058 0.651867
F 0.031141 1.950039 0.295275
F -0.713349 0.215038 -1.287548
F 1.050515 -0.733828 1.595137
C -0.402184 -0.015656 -0.064327
C 0.910623 -0.232565 0.357283
C 1.654059 0.843553 -0.050262
H 1.589195 1.206386 -1.0617
H 2.466716 1.19485 0.571355
""",
)

entry(
index = 14,
label = "C3H2ClF3 <=> C3H2ClF3-2",
degeneracy = 1.0,
kinetics = Arrhenius(A=(1.69656e+11,'s^-1'), n=0.593389, Ea=(209.675,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.22321, dn = +|- 0.0264708, dEa = +|- 0.144053 kJ/mol"""),
rank = 7,
shortDesc = """M062X-D3/jun-cc-pVTZ RRHO""",
longDesc =
"""
Calculated with Gaussian 16 using M062X with D3 dispersion and jun-cc-pVTZ basis set
barrier = 209.649 kJ/mol

F 1.142199 1.390146 0.27194
Cl 0.26597 -1.535971 1.658129
F 1.459617 -0.40383 -0.845094
F -1.499556 1.14815 0.173539
C 0.621457 0.342527 -0.234896
C -0.757234 0.174741 -0.348122
C -1.218927 -1.089509 -0.498158
H -0.582957 -1.855179 -0.908855
H -2.255039 -1.314295 -0.289684
""",
)

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