Quantum scattering via the S-matrix version of the Kohn variational principle

John Z.H. Zhang, Shih I. Chu, William H. Miller

Research output: Contribution to journalArticle

Abstract

The S-matrix version of the Kohn variational principle is used to obtain a very effective method for quantum scattering calculations. The approach is especially useful for the nonlocal (i.e., exchange) interactions that arise in chemically reactive scattering (and also in electron-atom/molecule scattering). The particular version developed in this paper has a more general structure than an earlier one by Miller and Jansen op de Haar [J. Chem. Phys. 86, 6213 (1987)], and applications to an elastic scattering problem, and also to three-dimensional H + H2 reactive scattering, show that it is also more useful in practice.

Original languageEnglish (US)
Pages (from-to)6233-6239
Number of pages7
JournalThe Journal of Chemical Physics
Volume88
Issue number10
DOIs
StatePublished - Jan 1 1988

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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