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

38 Citations (Scopus)

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
Externally publishedYes

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Reaction rates
Chemical reactions
chemical reactions
reaction kinetics
Rate constants
approximation
Angular momentum
angular momentum

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

A separable rotation approximation for the calculation of chemical reaction rates. / Mielke, Steven L.; Lynch, Gillian C.; Truhlar, Donald G.; Schwenke, David W.

In: Chemical Physics Letters, Vol. 216, No. 3-6, 31.12.1993, p. 441-446.

Research output: Contribution to journalArticle

Mielke, Steven L. ; Lynch, Gillian C. ; Truhlar, Donald G. ; Schwenke, David W. / A separable rotation approximation for the calculation of chemical reaction rates. In: Chemical Physics Letters. 1993 ; Vol. 216, No. 3-6. pp. 441-446.
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