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Algorithm to evaluate rate constants for polyatomic chemical reactions. I. Theory and computational details

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

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 351 KB
Volume: 28
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20728

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✦ Synopsis

Abstract

A classical reaction path, Liouville algorithm, as previously developed by the authors, has been reformulated in a more efficient form, based on the time‐dependent first integral method from the theory of partial differential equations. Both the theory and computational details are presented. The formulation is based on solving the complete rate constant problem, concerning both the density distribution as well as the reactive flux, by means of solving the classical Liouville equation. The numerical implementation is discussed in detail, including some specifics concerning the reaction path calculation. The formulation is tested with the well‐known Müller–Brown bidimensional potential energy surface. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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

✍ Javier González; Xavier Giménez; Josep Maria Bofill 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 240 KB

## 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