Generalized transition state theory in terms of the potential of mean force

Gregory K. Schenter, Bruce C. Garrett, Donald G. Truhlar

Research output: Contribution to journalArticle

100 Scopus citations

Abstract

A study was performed on generalized transition state theory in terms of the potential of mean force. The derivation of the relationship between the free energy of activation and the potential of mean force was performed for reaction coordinates. The general result was illustrated for rectilinear reaction coordinates, atom transfer reaction coordinates, bond distance reaction coordinates and energy gap reaction coordinates.

Original languageEnglish (US)
Pages (from-to)5828-5833
Number of pages6
JournalJournal of Chemical Physics
Volume119
Issue number12
DOIs
StatePublished - Sep 22 2003

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