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

doi:10.1063/1.1344890

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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	5141-5148
Number of pages	8
Journal	Journal of Chemical Physics
Volume	114
Issue number	12
DOIs	https://doi.org/10.1063/1.1344890
State	Published - Mar 22 2001

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1344890

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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.",

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AU - Cory, M. G.

AU - Bartlett, R. J.

PY - 2001/3/22

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N2 - 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.

AB - 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.

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ER -

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

Abstract

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