Propagation method for the solution of the arrangement-channel coupling equations for reactive scattering in three dimensions

David W. Schwenke, Donald G Truhlar, Donald J. Kouri

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

We present a new methodology for solving the three-dimensional reactive scattering problem. It is based upon a convenient choice of coordinates with the arrangement channels coupled either by the Fock method or by the wave function component form of arrangement-channel quantum mechanics. The resulting coupled ordinary differential equations are cast in a form suitable for use with standard nonreactive scattering codes. The method involves no matching of solutions from different arrangements and no numerical derivatives, interpolations of multidimensional functions, or nonlocal kernels.

Original languageEnglish (US)
Pages (from-to)2772-2786
Number of pages15
JournalThe Journal of chemical physics
Volume86
Issue number5
DOIs
StatePublished - Jan 1 1987

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