Ab initio potential energy surface, variational transition state theory, and quasiclassical trajectory studies of the F+CH4?+HF+CH 3 reaction
- Troya, D. 1
- Millán, J. 1
- Baños, I. 1
- González, M. 2
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1
Universidad de La Rioja
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2
Universitat de Barcelona
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ISSN: 0021-9606
Ano de publicación: 2004
Volume: 120
Número: 11
Páxinas: 5181-5191
Tipo: Artigo
Outras publicacións en: Journal of Chemical Physics
Resumo
A study of the F+CH4 → HF+CH3 reaction using different methods of the chemical reaction theory was presented. It was found that the full-dimensional rate constants were calculated employing the variational transition state theory and using ab initio data. It was suggested that the methyl group was uncoupled to the reaction coordinate. The comparisons with the benchmark F+H2 and analogous Cl+CH4 reactions were also presented.