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J Chem Phys. 2009 Jul 14;131(2):024117. doi: 10.1063/1.3167299.

Classical Wigner method with an effective quantum force: application to reaction rates.

Author information

1
Department of Chemistry, Physical Chemistry, University of Gothenburg, SE-412 96 Gothenburg, Sweden. jens72@chem.gu.se

Abstract

We construct an effective "quantum force" to be used in the classical molecular dynamics part of the classical Wigner method when determining correlation functions. The quantum force is obtained by estimating the most important short time separation of the Feynman paths that enter into the expression for the correlation function. The evaluation of the force is then as easy as classical potential energy evaluations. The ideas are tested on three reaction rate problems. The resulting transmission coefficients are in much better agreement with accurate results than transmission coefficients from the ordinary classical Wigner method.

PMID:
19603980
DOI:
10.1063/1.3167299

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