Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications.
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.
González
Javier
J
Departament de Química Orgànica i Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona i Parc Científic de Barcelona, Martí i Franquès 1, Barcelona 08028, Spain.
Giménez
Xavier
X
Bofill
Josep Maria
JM