Canonical statistical adiabatic channel model calculations of the H + CH3 → CH4 recombination reaction on an ab initio potential energy surface. The role of the transitional modes

✍ Scribed by C. J. Cobos

• Publisher: John Wiley and Sons
• Year: 1989
• Tongue: English
• Weight: 517 KB
• Volume: 21
• Category: Article
• ISSN: 0538-8066
• DOI: 10.1002/kin.550210303

✦ Synopsis

The canonical formalism of the statistical adiabatic channel model is used to calculate limiting high pressure rate constants for the H + CH, + CH4 recombination reaction on a recently reported analytic potential energy surface based on ab initio calculations. An effective adiabatic channel potential which incorporates the G,, matrix element of the twofold degenerate H3C---H transitional bending mode, quartic anharmonicity, and state selected mode coupling effects is implemented. The rate constants calculated over the temperature range 200-1000 K are in very good agreement with recent canonical variational transition state theory calculations performed on the same surface. The comparison with experimental results is also discussed.