Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jeehyun 060220/Tranter et al 2010 phenyl radical recombination kinetic database #425

Open
wants to merge 2 commits into
base: master
Choose a base branch
from
+290 −0
Open

Jeehyun 060220/Tranter et al 2010 phenyl radical recombination kinetic database #425

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
752e14d
Tranter_et_al_2010_phenyl_recombination_reactionpy
jeehyunatrmg Jun 2, 2020
8d1a31e
tranter_et_al_2010_phenyl_recombination_dictionary
jeehyunatrmg Jun 2, 2020
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
113 changes: 113 additions & 0 deletions input/kinetics/libraries/2010_Tranter_C6H5_recombination/dictionary.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,113 @@
H
multiplicity 2
1 H u1 p0 c0

C6H5
multiplicity 2
1 C u0 p0 c0 {2,B} {3,B} {8,S}
2 C u0 p0 c0 {1,B} {4,B} {7,S}
3 C u0 p0 c0 {1,B} {5,B} {9,S}
4 C u0 p0 c0 {2,B} {6,B} {10,S}
5 C u0 p0 c0 {3,B} {6,B} {11,S}
6 C u1 p0 c0 {4,B} {5,B}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {1,S}
9 H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {5,S}

C12H10
1 C u0 p0 c0 {2,S} {3,S} {4,D}
2 C u0 p0 c0 {1,S} {5,S} {6,D}
3 C u0 p0 c0 {1,S} {9,D} {13,S}
4 C u0 p0 c0 {1,D} {7,S} {14,S}
5 C u0 p0 c0 {2,S} {10,D} {18,S}
6 C u0 p0 c0 {2,D} {12,S} {22,S}
7 C u0 p0 c0 {4,S} {8,D} {15,S}
8 C u0 p0 c0 {7,D} {9,S} {16,S}
9 C u0 p0 c0 {3,D} {8,S} {17,S}
10 C u0 p0 c0 {5,D} {11,S} {19,S}
11 C u0 p0 c0 {10,S} {12,D} {20,S}
12 C u0 p0 c0 {6,S} {11,D} {21,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {7,S}
16 H u0 p0 c0 {8,S}
17 H u0 p0 c0 {9,S}
18 H u0 p0 c0 {5,S}
19 H u0 p0 c0 {10,S}
20 H u0 p0 c0 {11,S}
21 H u0 p0 c0 {12,S}
22 H u0 p0 c0 {6,S}

o-C12H9
multiplicity 2
1 C u0 p0 c0 {2,S} {3,S} {4,D}
2 C u0 p0 c0 {1,S} {5,S} {12,D}
3 C u0 p0 c0 {1,S} {8,D} {13,S}
4 C u0 p0 c0 {1,D} {6,S} {14,S}
5 C u0 p0 c0 {2,S} {9,D} {18,S}
6 C u0 p0 c0 {4,S} {7,D} {15,S}
7 C u0 p0 c0 {6,D} {8,S} {16,S}
8 C u0 p0 c0 {3,D} {7,S} {17,S}
9 C u0 p0 c0 {5,D} {10,S} {19,S}
10 C u0 p0 c0 {9,S} {11,D} {20,S}
11 C u0 p0 c0 {10,D} {12,S} {21,S}
12 C u1 p0 c0 {2,D} {11,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {7,S}
17 H u0 p0 c0 {8,S}
18 H u0 p0 c0 {5,S}
19 H u0 p0 c0 {9,S}
20 H u0 p0 c0 {10,S}
21 H u0 p0 c0 {11,S}

m-C12H9
multiplicity 2
1 C u0 p0 c0 {2,S} {3,S} {4,D}
2 C u0 p0 c0 {1,S} {5,S} {10,D}
3 C u0 p0 c0 {1,S} {8,D} {13,S}
4 C u0 p0 c0 {1,D} {6,S} {14,S}
5 C u0 p0 c0 {2,S} {9,D} {18,S}
6 C u0 p0 c0 {4,S} {7,D} {15,S}
7 C u0 p0 c0 {6,D} {8,S} {16,S}
8 C u0 p0 c0 {3,D} {7,S} {17,S}
9 C u0 p0 c0 {5,D} {11,S} {19,S}
10 C u0 p0 c0 {2,D} {12,S} {21,S}
11 C u0 p0 c0 {9,S} {12,D} {20,S}
12 C u1 p0 c0 {10,S} {11,D}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {7,S}
17 H u0 p0 c0 {8,S}
18 H u0 p0 c0 {5,S}
19 H u0 p0 c0 {9,S}
20 H u0 p0 c0 {11,S}
21 H u0 p0 c0 {10,S}

p-C12H9
multiplicity 2
1 C u0 p0 c0 {2,S} {3,S} {4,D}
2 C u0 p0 c0 {1,S} {5,S} {6,D}
3 C u0 p0 c0 {1,S} {9,D} {13,S}
4 C u0 p0 c0 {1,D} {7,S} {14,S}
5 C u0 p0 c0 {2,S} {10,D} {18,S}
6 C u0 p0 c0 {2,D} {11,S} {19,S}
7 C u0 p0 c0 {4,S} {8,D} {15,S}
8 C u0 p0 c0 {7,D} {9,S} {16,S}
9 C u0 p0 c0 {3,D} {8,S} {17,S}
10 C u0 p0 c0 {5,D} {12,S} {20,S}
11 C u0 p0 c0 {6,S} {12,D} {21,S}
12 C u1 p0 c0 {10,S} {11,D}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {4,S}
15 H u0 p0 c0 {7,S}
16 H u0 p0 c0 {8,S}
17 H u0 p0 c0 {9,S}
18 H u0 p0 c0 {5,S}
19 H u0 p0 c0 {6,S}
20 H u0 p0 c0 {10,S}
21 H u0 p0 c0 {11,S}
177 changes: 177 additions & 0 deletions input/kinetics/libraries/2010_Tranter_C6H5_recombination/reactions.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,177 @@
#!/usr/bin/env python
# encoding: utf-8

name = "2010_Tranter_C6H5_recombination"
shortDesc = u""
longDesc = u"""
Robert S. Tranter, Stephen J. Klippenstein, Lawrence B. Harding, Binod R. Giri, Xueliang Yang, and John H. Kiefer, Experimental and Theoretical Investigation of the Self-Reaction of Phenyl Radicals, J. Phys. Chem. A 2010, 114, 8240–8261

The rovibrational properties of the stationary points on this PES were studied with B3LYP DFT employing the 6-311++G(d,p). Higher level estimates for the energies of the stationary points are obtained by including +MP2/6-311++G(3df,2pd), -MP2/6-311++G(d,p), +QCISD(t)/6-311++G(3df,2pd),+B3LYP/6-311++G(d,p). In case of barrierless reaction such as index1, VRC-TST has been applied. The interaction between the two reacting radicals for arbitrary orientation and separation are evaluated directly with multireference second order perturbation theory (CASPT2) employing a two-electron two-orbital (2e,2o) complete active space consisting of the radical orbitals on each of the phenyl radicals. The basis set used in this CASPT2 is cc-pvdz (Dunning's correlation consistent polarized valence double zeta)
"""
entry(
index = 1,
label = "C6H5 + C6H5 <=> C12H10",
degeneracy = 1,
kinetics = PDepArrhenius(
pressures = ([0.01, 0.1, 1, 10, 100], 'atm'),
arrhenius = [
Arrhenius(
A = (1.66e+64, 'cm^3/(mol*s)'),
n = -14.68,
Ea = (33266, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (6.14e+37, 'cm^3/(mol*s)'),
n = -7.140,
Ea = (15705, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (7.34e+20, 'cm^3/(mol*s)'),
n = -2.335,
Ea = (4125, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (1.11e+14, 'cm^3/(mol*s)'),
n = -0.405,
Ea = (-610, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (3.09e+12, 'cm^3/(mol*s)'),
n = 0.036,
Ea = (-1703, 'cal/mol'),
T0 = (1, 'K'),
),

],
),
)

entry(
index = 2,
label = "C6H5 + C6H5 <=> o-C12H9 + H",
degeneracy = 1,
kinetics = PDepArrhenius(
pressures = ([0.01, 0.1, 1, 10, 100], 'atm'),
arrhenius = [
Arrhenius(
A = (1.51e+76, 'cm^3/(mol*s)'),
n = -16.8,
Ea = (78276, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (1.20e+48, 'cm^3/(mol*s)'),
n = -8.82,
Ea = (64127, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (2.44e+13, 'cm^3/(mol*s)'),
n = 0.885,
Ea = (43182, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (2.76e-12, 'cm^3/(mol*s)'),
n = 7.72,
Ea = (27324, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (7.65e-20, 'cm^3/(mol*s)'),
n = 9.58,
Ea = (22893, 'cal/mol'),
T0 = (1, 'K'),
),

],
),
)

entry(
index = 3,
label = "C6H5 + C6H5 <=> m-C12H9 + H",
degeneracy = 1,
kinetics = PDepArrhenius(
pressures = ([0.01, 0.1, 1, 10, 100], 'atm'),
arrhenius = [
Arrhenius(
A = (2.44e+76, 'cm^3/(mol*s)'),
n = -16.86,
Ea = (78375, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (2.81e+48, 'cm^3/(mol*s)'),
n = -8.90,
Ea = (64366, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (3.44e+13, 'cm^3/(mol*s)'),
n = 0.868,
Ea = (43222, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (6.92e-12, 'cm^3/(mol*s)'),
n = 7.63,
Ea = (27563, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (1.60e-19, 'cm^3/(mol*s)'),
n = 9.52,
Ea = (23091, 'cal/mol'),
T0 = (1, 'K'),
),

],
),
)

entry(
index = 4,
label = "C6H5 + C6H5 <=> p-C12H9 + H",
degeneracy = 1,
kinetics = PDepArrhenius(
pressures = ([0.01, 0.1, 1, 10, 100], 'atm'),
arrhenius = [
Arrhenius(
A = (1.25e+76, 'cm^3/(mol*s)'),
n = -16.88,
Ea = (78534, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (1.10e+48, 'cm^3/(mol*s)'),
n = -8.89,
Ea = (64405, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (2.13e+35, 'cm^3/(mol*s)'),
n = 0.826,
Ea = (43460, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (3.34e-12, 'cm^3/(mol*s)'),
n = 7.62,
Ea = (27702, 'cal/mol'),
T0 = (1, 'K'),
),
Arrhenius(
A = (8.61e-20, 'cm^3/(mol*s)'),
n = 9.49,
Ea = (23270, 'cal/mol'),
T0 = (1, 'K'),
),

],
),
)