TITLE

A combined method for determining reaction paths, minima, and transition state geometries

AUTHOR(S)
Ayala, Philippe Y.; Schlegel, H. Bernhard
PUB. DATE
July 1997
SOURCE
Journal of Chemical Physics;7/8/1997, Vol. 107 Issue 2, p375
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Describes an algorithm for determining the transition state, minima and reaction path of a reaction mechanism that involved optimizing the reactants and products. Application of the procedure to a number of model reactions; Minimization of the integral of the energy along the reaction path using N-point discretization.
ACCESSION #
4374712

 

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