A separable rotation approximation for the calculation of chemical reaction rates

Steven L. Mielke, Gillian C. Lynch, Donald G. Truhlar, David W. Schwenke

Research output: Contribution to journalArticle

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Abstract

We present a simple, yet remarkably accurate, approximate formula for the calculation of cumulative reaction probabilities and chemical reaction rates based on a separable-rotation approximation. The method allows a calculation of the full rate constant based on results for a single value of the total angular momentum J, and a criterion for selecting an appropriate value of J is provided. The method is tested for the D+H2 reaction by new accurate quantal calculations of the cumulative reaction probability and by comparisons employing previous accurate quantal calculations of rate constants. The rate constants predicted from results with a single value of J agree with full calculations to within 5% for reaction rates up to 1500 K.

Original languageEnglish (US)
Pages (from-to)441-446
Number of pages6
JournalChemical Physics Letters
Volume216
Issue number3-6
DOIs
StatePublished - Dec 31 1993

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