Variational transition state theory without the minimum-energy path |
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Authors: | Jordi Villa Donald G. Truhlar |
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Affiliation: | (1) Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA, US |
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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 unconverged 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. Received: 22 January 1997 / Accepted: 11 March 1997 |
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Keywords: | : Variational transition state theory Reaction path Optimization of dividing surface Dynamics Free energy of activation |
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