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J Chem Phys. 2007 Mar 7;126(9):094104.

Chemical reaction rates using the semiclassical Van Vleck initial value representation.

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1
Department of Chemistry, University of California, Berkeley, California 94720, USA.

Abstract

A semiclassical initial value representation formulation using the Van Vleck [Proc. Natl. Acad. Sci. U.S.A. 14, 178 (1928)] propagator has been used to calculate the flux correlation function and thereby reaction rate constants. This Van Vleck formulation of the flux-flux correlation function is computationally as simple as the classical Wigner [Trans. Faraday Soc. 34, 29 (1938)] model. However, unlike the latter, it has the ability to capture quantum interference/coherence effects. Classical trajectories are evolved starting from the dividing surface that separates reactants and products, and are evolved negatively in time. This formulation has been tested on model problems ranging from the Eckart barrier, double well to the collinear H+H2.

PMID:
17362101
DOI:
10.1063/1.2567200
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