Quantum theory of exchange reactions: Use of nonorthogonal bases and coordinates

Ellen Stechel, T. G. Schmalz, J. C. Light

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

A general approach to quantum scattering theory of exchange reactions utilizing nonorthogonal ("over-complete") basis sets and nonorthogonal coordinates is presented. The method is shown to resolve many of the formal and practical difficulties attending earlier theories. Although the inspiration came from the early and accurate work on the collinear H + H2 reaction by Diestler possible applications include electron transfer processes as well as chemical exchange reactions. The mathematics is formulated in detail and the solution is presented in terms of the R -matrix propagation method preserving all the symmetries of the physical process, i.e., conservation of flux and microscopic reversibility.

Original languageEnglish
Pages (from-to)5640-5659
Number of pages20
JournalJournal of Chemical Physics
Volume70
Issue number12
Publication statusPublished - 1979

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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