VARIATIONAL TRANSITION-STATE THEORY WITHOUT THE MINIMUM-ENERGY PATH

Authors
VILLA J TRUHLAR DG
Citation
J. Villa et Dg. Truhlar, VARIATIONAL TRANSITION-STATE THEORY WITHOUT THE MINIMUM-ENERGY PATH, Theoretical chemistry accounts, 97(1-4), 1997, pp. 317-323
Citations number
66
Categorie Soggetti
Chemistry Physical
Journal title
Theoretical chemistry accounts → ACNP
ISSN journal
1432881X
Volume
97
Issue
1-4
Year of publication
1997
Pages
317 - 323
Database
ISI
SICI code
1432-881X(1997)97:1-4<317:VTTWTM>2.0.ZU;2-B
Abstract
In this paper we propose a method for carrying out variational transit ion state theory calculations without first obtaining a converged mini mum-energy path (MEP). We illustrate the method in two ways, first of all by employing an unconverged MEP and secondly by using a dynamicall y optimized distinguished reaction path. Preliminary tests of the algo rithm for the reactions OH + H-2 --> H2O + H and C2H5 --> C2H4 + H are very encouraging.