Thermal Rate Constant f0or H + Ch3→ Ch4Recombination: 3: Comparison of Experiment and Canonical Variational Transition State Theory

William L. Hase, Sandra L. Mondro, Ronald J. Duchovic, David M. Hirst

Research output: Contribution to journalArticlepeer-review

121 Scopus citations

Abstract

Canonical variational transition state theory is used to calculate bimolecular rate constants for H + CH3and D + CH3recombination. The calculations are performed on an analytic potential energy surface derived from recent ab initio calculations. Rate constants calculated for this surface are in very good agreement with the experimental values. The H(D)- - -CH3transitional rocking modes are treated as quantum harmonic oscillators or classical hindered rotors in the calculations. These two treatments give rate constants which agree to within 15%. The variational transition states become tighter as the temperature is increased.

Original languageEnglish
Pages (from-to)2916-2922
Number of pages7
JournalJournal of the American Chemical Society
Volume109
Issue number10
DOIs
StatePublished - May 1 1987

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