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The classical Wigner method with an effective quantum force: application to the collinear H + H2 reaction.

Journal article
Authors Huaqing Li
Jens Aage Poulsen
Gunnar Nyman
Published in The journal of physical chemistry. A
Volume 115
Issue 25
Pages 7338-45
ISSN 1520-5215
Publication year 2011
Published at Department of Chemistry
Pages 7338-45
Language en
Subject categories Physical Chemistry


To improve the classical Wigner (CW) model, we recently proposed the classical Wigner model with an effective quantum force (CWEQF). The results of the CWEQF model are more accurate than those of the CW model. Still the simplicity of the CW model is retained. The quantum force was obtained by defining a characteristic distance η(0) between two Feynman paths that enter the expression for the flux-flux correlation function. η(0) was considered independent of the position along the reaction path. The CWEQF leads to a lowering of the effective potential barrier. Here we develop the method to use position dependent η(0) values. The method is also generalized to two dimensions. Applications are carried out on one-dimensional model problems and the two-dimensional H + H(2) collinear reaction.

Page Manager: Webmaster|Last update: 9/11/2012

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