The calculation of thermal rate constants for gas phase reactions: A semiclassical flux-flux autocorrelation function (SCFFAF) approach

K. Runge, M. G. Cory, R. J. Bartlett

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

The flux-flux autocorrelation function (FFAF) method for the calculation of thermal rate constants is extended through a semiclassical procedure to be applicable to systems comprised of many atoms. The SCFFAF procedure realized relies on a multilevel description of the dynamics of chemical reactions. As is seen from the Arrhenius relation, the accurate determination of the activation energy is extremely important for a realistic description of the thermal rate constants. In accordance with this principle, the activation energies of the reactions considered were determined with the G2/MP2 extrapolation procedure.

Original languageEnglish (US)
Pages (from-to)5141-5148
Number of pages8
JournalJournal of Chemical Physics
Volume114
Issue number12
DOIs
StatePublished - Mar 22 2001
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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