A dynamical study of the H+CH3→CH4 recombination reaction

Ronald J. Duchovic, William L. Hase

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Abstract

The Monte Carlo quasiclassical trajectory method is used to study the molecular dynamics of the H+CH3→CH4 association reaction. The bimolecular rate constant is calculated for a temperature of 300 K and compared with experimental measurements. Both the nature of the reactive trajectories and the bimolecular rate constant are very sensitive to the shape of the C-H stretching potential energy curve.

Original languageEnglish
Pages (from-to)3599-3606
Number of pages8
JournalThe Journal of Chemical Physics
Volume82
Issue number8
DOIs
StatePublished - 1985

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