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Correct the rate rule of intra-H-migration based on J.Phys.Chem.A. Vol.114 No.18 2010 Sharma and Sumathy #188

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Merged
nyee merged 1 commit into from
May 10, 2017
Merged

Correct the rate rule of intra-H-migration based on J.Phys.Chem.A. Vol.114 No.18 2010 Sharma and Sumathy #188

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34 changes: 17 additions & 17 deletions input/kinetics/families/intra_H_migration/rules.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3518,7 +3518,7 @@
index = 798,
label = "R3H_SS_O;O_rad_out;Cs_H_out_2H",
kinetics = ArrheniusEP(
A = (4.71e+08, 's^-1'),
A = (1.57e+08, 's^-1'),
n = 1.45,
alpha = 0,
E0 = (42.27, 'kcal/mol'),
Expand All @@ -3529,15 +3529,15 @@
shortDesc = u"""Sumathy CBS-Q calculations""",
longDesc =
u"""
Sumathy CBS-Q calculations
CH3OO to CH2OOH, degeneracy=3, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010
""",
)

entry(
index = 799,
label = "R3H_SS_O;O_rad_out;Cs_H_out_H/NonDeC",
kinetics = ArrheniusEP(
A = (6.66e+08, 's^-1'),
A = (3.33e+08, 's^-1'),
n = 1.28,
alpha = 0,
E0 = (39.74, 'kcal/mol'),
Expand All @@ -3548,15 +3548,15 @@
shortDesc = u"""Sumathy CBS-Q calculations""",
longDesc =
u"""
Sumathy CBS-Q calculations
CH3CH2OO to CH3CHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010
""",
)

entry(
index = 800,
label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs)",
kinetics = ArrheniusEP(
A = (2.43e+09, 's^-1'),
A = (1.22e+09, 's^-1'),
n = 1.17,
alpha = 0,
E0 = (39.66, 'kcal/mol'),
Expand All @@ -3567,15 +3567,15 @@
shortDesc = u"""Sumathy CBS-Q calculations""",
longDesc =
u"""
Sumathy CBS-Q calculations
CH3CH2CH2OO to CH3CH2CHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010
""",
)

entry(
index = 801,
label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs)",
kinetics = ArrheniusEP(
A = (1.07e+10, 's^-1'),
A = (5.35e+9, 's^-1'),
n = 0.98,
alpha = 0,
E0 = (39.58, 'kcal/mol'),
Expand All @@ -3586,15 +3586,15 @@
shortDesc = u"""Sumathy CBS-Q calculations""",
longDesc =
u"""
Sumathy CBS-Q calculations
(CH3)2CHCH2OO to (CH3)2CHCHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010
""",
)

entry(
index = 802,
label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs/Cs)",
kinetics = ArrheniusEP(
A = (6.62e+09, 's^-1'),
A = (3.31e+09, 's^-1'),
n = 1.04,
alpha = 0,
E0 = (39.34, 'kcal/mol'),
Expand All @@ -3605,7 +3605,7 @@
shortDesc = u"""Sumathy CBS-Q calculations""",
longDesc =
u"""
Sumathy CBS-Q calculations
(CH3)3CCH2OO to (CH3)3CCHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010
""",
)

Expand All @@ -3624,15 +3624,15 @@
shortDesc = u"""Sumathy CBS-Q calculations""",
longDesc =
u"""
Sumathy CBS-Q calculations
(CH3)2CHOO to (CH3)2COOH, degeneracy=1, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010
""",
)

entry(
index = 804,
label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_2H",
kinetics = ArrheniusEP(
A = (1.99e+11, 's^-1'),
A = (6.63e+10, 's^-1'),
n = 0.15,
alpha = 0,
E0 = (34.21, 'kcal/mol'),
Expand All @@ -3643,15 +3643,15 @@
shortDesc = u"""Sumathy CBS-Q calculations""",
longDesc =
u"""
Sumathy CBS-Q calculations
CH3CH2OO to CH2CH2OOH, degeneracy=3, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010
""",
)

entry(
index = 805,
label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_2H",
kinetics = ArrheniusEP(
A = (6.38e+08, 's^-1'),
A = (1.06e+08, 's^-1'),
n = 1.06,
alpha = 0,
E0 = (33.51, 'kcal/mol'),
Expand All @@ -3662,15 +3662,15 @@
shortDesc = u"""Sumathy CBS-Q calculations""",
longDesc =
u"""
Sumathy CBS-Q calculations
(CH3)2CHOO to CH3(CH2)CHOOH, degeneracy=6, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010
""",
)

entry(
index = 806,
label = "R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_2H",
kinetics = ArrheniusEP(
A = (5.06e+08, 's^-1'),
A = (5.62e+07, 's^-1'),
n = 1.2,
alpha = 0,
E0 = (33.53, 'kcal/mol'),
Expand All @@ -3681,7 +3681,7 @@
shortDesc = u"""Sumathy CBS-Q calculations""",
longDesc =
u"""
Sumathy CBS-Q calculations
(CH3)3COO to (CH3)2(CH2)COOH, degeneracy=9, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010
""",
)

Expand Down