Semiclassical IVR treatment of reactive collisions

Y. Elran; K. G. Kay

doi:10.1063/1.1479137

Semiclassical IVR treatment of reactive collisions

Y. Elran, K. G. Kay

Department of Chemistry

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21 Scopus citations

Abstract

The semiclassical uniform initial value representation (IVR) treatment of the S-matrix was generalized to study the chaotic nonreactive and reactive collinear scattering. The phase of the complex IVR integrand was determined in an unique manner using the present modifications. The technique was applied to the test case of collinear reactive scattering of H + H₂ on the Porter-Karplus (PK) surface. The technique was found to be accurate and required a relatively small number of trajectories per energy.

Original language	English
Pages (from-to)	10577-10588
Number of pages	12
Journal	Journal of Chemical Physics
Volume	116
Issue number	24
DOIs	https://doi.org/10.1063/1.1479137
State	Published - 22 Jun 2002

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Semiclassical IVR treatment of reactive collisions

Abstract

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