Resonance state approach to quantum mechanical variational transition state theory

Donald G. Truhlar, Bruce C. Garrett

Research output: Contribution to journalArticle

33 Scopus citations

Abstract

Variational transition state theory is reformulated in terms of compound state resonances associated with the transition state region. The use of the formalism is illustrated for two-dimensional model problems, which are treated by the adiabatic theory of reactions and by perturbation theory. The limitations of the latter are delineated for the case of a biquadratic (quartic) coupling of the reaction coordinate to a transverse vibration.

Original languageEnglish (US)
Pages (from-to)6515-6518
Number of pages4
JournalJournal of physical chemistry
Volume96
Issue number16
DOIs
StatePublished - Jan 1 1992

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