Properties of variational transition states for association reactions

William L. Hase

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

Abstract

The relationships between the structures of microcanonical variational transition states for association reactions and potential energy surface properties are analyzed. The analysis is facilitated by the recent finding that in many cases the vibrational frequencies for the transitional modes in the association reaction vary exponentially with the reaction coordinate. An increase in the attenuation of the transitional mode frequencies results in a tighter transition state. Long-range minimum energy path potentials of the form -c/r″ have only one transition state at each energy. Certain types of association reactions may not have transition states.

Original languageEnglish
Pages (from-to)389-394
Number of pages6
JournalChemical Physics Letters
Volume139
Issue number5
DOIs
StatePublished - 1987

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