Test of trajectory calculations against quantum mechanical state-to-state and thermal collinear reaction rates for H + Cl2 → HCl + Cl

Joni C. Gray, Donald G. Truhlar, Michael Baer

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

State-to-state, state-selected, and completely thermal rate constants and associated Arrhenius parameters are computed for the collinear H + Cl2 reaction using new quantum mechanical reaction probabilities. Thermal rate constants for production of specific final states and the mean fraction of available energy in vibrational excitation energy of the product are also computed. These results are compared systematically to previous trajectory calculations of the same quantitites. Three different trajectory methods are considered.

Original languageEnglish (US)
Pages (from-to)1045-1052
Number of pages8
JournalJournal of physical chemistry
Volume83
Issue number8
DOIs
StatePublished - 1979

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