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Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications

✍ Scribed by Javier González; Xavier Giménez; Josep Maria Bofill

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
240 KB
Volume
28
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A new implementation of the classical reaction path–Liouville algorithm, as developed by the authors in the preceding paper, is tested with several chemical reactions. It results in a simple algorithm, which may be used straightforwardly for the calculation of rate constants, as well as to extract dynamical information of the reactive process. Results for the rate constant have been compared to transition state calculations, confirming that it provides a new lower bound than traditional transition state estimates. In addition, the time‐dependence of the kinetic energy stored in vibrational modes has been studied, as a means of characterizing the importance of each normal mode inside the reaction mechanism. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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