Decomposition theory of chemical reactions

Suzanne Rabitz, Herschel Rabitz

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

The coupled channel formulation is utilized to variationally derive approximate closed-form expressions for reactive transition matrices. In conjunction with this effort it is shown that the effect of differing choices of possible channel coupling arrays becomes important when incomplete channel basis sets are used. Generalized techniques are employed to derive the necessary variational principles. The inherent coupling of the Green's functions in the resulting expression for the transition matrix makes inclusion of continuum states in the basis sets less crucial. The practical viability of this formulation as a computational scheme for chemical systems is discussed.

Original languageEnglish (US)
Pages (from-to)2964-2973
Number of pages10
JournalThe Journal of chemical physics
Volume67
Issue number7
DOIs
StatePublished - Jan 1 1977

All Science Journal Classification (ASJC) codes

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

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