What Do We Know About the Iconic System CH3 + CH3 + M ⇆ C2H6 + M?

被引：7

作者：

Golden, David M. ^{[1
]}

机构：

[1] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 2011年 / 225卷 / 9-10期

关键词：

Reaction Kinetics; Thermochemistry; Master Equation; Ethane; RECOMBINATION REACTION; PRESSURE; KINETICS; ETHANE;

D O I：

10.1524/zpch.2011.0139

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A comparison of representative experimental data [296 < T/K < 1920; 10(-3) < P/atm < 10(1)] and "theory" reveals some of the strengths and weaknesses of current understanding of the title reaction. The available data has been reconciled with a theoretically derived value of the high-pressure rate constant for methyl radical combination using a hindered-Gorin transition state using the Multiwell suite of codes.

引用

页码：969 / 982

页数：14

共 15 条

[1]

[Anonymous], MULTIWELL 2011 1 SOF

[2] Energy Transfer in Master Equation Simulations: A New Approach [J].

Barker, John R. .

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 2009, 41 (12) :748-763

[3] Multiple-well, multiple-path unimolecular reaction systems. I. MultiWell computer program suite [J].

Barker, JR .

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 2001, 33 (04) :232-245

[4] Evaluated kinetic data for combustion modeling: Supplement II [J].

Baulch, DL ;

Bowman, CT ;

Cobos, CJ ;

Cox, RA ;

Just, T ;

Kerr, JA ;

Pilling, MJ ;

Stocker, D ;

Troe, J ;

Tsang, W ;

Walker, RW ;

Warnatz, J .

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 2005, 34 (03) :757-1397

[5] Transforming data into knowledge-process informatics for combustion chemistry [J].

Frenklach, Michael .

PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2007, 31 (125-140) :125-140

[6] Pressure- and temperature-dependent combustion reactions [J].

Golden, David M. ;

Barker, John R. .

COMBUSTION AND FLAME, 2011, 158 (04) :602-617

[7] Predictive theory for the combination kinetics of two alkyl radicals [J].

Klippenstein, SJ ;

Georgievskii, Y ;

Harding, LB .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (10) :1133-1147

[8] CASPT2 investigation of ethane dissociation and methyl recombination using canonical variational transition state theory [J].

Li, Hua ;

Chen, Bo-Zhen ;

Huang, Ming-Bao .

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 2008, 40 (04) :161-173

[9] Sums and Densities of Fully Coupled Anharmonic Vibrational States: A Comparison of Three Practical Methods [J].

Nguyen, Thanh Lam ;

Barker, John R. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (10) :3718-3730

[10] High-temperature ethane and propane decomposition [J].

Oehlschlaeger, MA ;

Davidson, DF ;

Hanson, RK .

PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2005, 30 :1119-1127

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