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Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications
Author(s) -
González Javier,
Giménez Xavier,
Bofill Josep Maria
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20729
Subject(s) - polyatomic ion , reaction rate constant , kinetic energy , simple (philosophy) , transition state theory , vibrational energy , chemistry , path (computing) , statistical physics , chemical reaction , computational chemistry , thermodynamics , transition state , reaction rate , computer science , physics , molecule , kinetics , quantum mechanics , organic chemistry , philosophy , epistemology , programming language , catalysis
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