Variational transition state theory without the minimum-energy path

Jordi Villa, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

106 Scopus citations

Abstract

In this paper we propose a method for carrying out variational transition state theory calculations without first obtaining a converged minimum-energy path (MEP). We illustrate the method in two ways, first of all by employing an unconverted MEP and secondly by using a dynamically optimized distinguished reaction path. Preliminary tests of the algorithm for the reactions OH + H2 → H2O + H and C2H5 → C2H4 + H are very encouraging.

Original languageEnglish (US)
Pages (from-to)317-323
Number of pages7
JournalTheoretical Chemistry Accounts
Volume97
Issue number1-4
DOIs
StatePublished - Oct 1997

Keywords

  • Dynamics
  • Free energy of activation
  • Optimization of dividing surface
  • Reaction path
  • Variational transition state theory

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