Semiclassical vibrationally adiabatic model for resonances in reactive collisions

Bruce C. Garrett, Donald G Truhlar

Research output: Contribution to journalArticle

33 Scopus citations

Abstract

A vibrationally adiabatic model is used to predict the positions of resonances in reactive scattering for collinear H + H2, H + FH, and Cl + H2 and isotopic analogues of these reactions and for three-dimensional H + H2. We obtain good agreement with accurate quantum mechanical results for both shape and Feshbach resonances. In some cases the agreement is better if we assume that the system follows a dynamical path on which the internal centrifugal forces are balanced by the potential energy surface than if we assume that the system follows the minimum-energy path.

Original languageEnglish (US)
Pages (from-to)1136-1141
Number of pages6
JournalJournal of Physical Chemistry
Volume86
Issue number7
DOIs
StatePublished - Jan 1 1982

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