A semi-empirical canonical variational transition state theory model for association reactions without potential energy barriers

William L. Hase, Xiche Hu

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

A simple semi-empirical model is found to explain numerous trends observed in canonical variational transition state theory calculations for association reactions. The trends include the relationship of canonical transition state structures to potential energy surface properties, temperature, and rotational angular momentum. The model gives near quantitative results for H + CH3→CH4 association.

Original languageEnglish
Pages (from-to)115-118
Number of pages4
JournalChemical Physics Letters
Volume156
Issue number1
DOIs
StatePublished - Mar 24 1989

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