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

Keith A Runge, M. G. Cory, R. J. Bartlett

Research output: Contribution to journalArticle

5 Citations (Scopus)

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
JournalThe Journal of Chemical Physics
Volume114
Issue number12
DOIs
StatePublished - Mar 22 2001
Externally publishedYes

Fingerprint

Autocorrelation
autocorrelation
Rate constants
Gases
vapor phases
Fluxes
Activation energy
activation energy
Extrapolation
extrapolation
Chemical reactions
chemical reactions
Atoms
Hot Temperature
atoms

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The calculation of thermal rate constants for gas phase reactions : A semiclassical flux-flux autocorrelation function (SCFFAF) approach. / Runge, Keith A; Cory, M. G.; Bartlett, R. J.

In: The Journal of Chemical Physics, Vol. 114, No. 12, 22.03.2001, p. 5141-5148.

Research output: Contribution to journalArticle

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