TITLE

The reactive flux method applied to complex isomerization reactions: Using the unstable normal

AUTHOR(S)
den Otter, W.K.; Briels, W.J.
PUB. DATE
April 1997
SOURCE
Journal of Chemical Physics;4/1/1997, Vol. 106 Issue 13, p5494
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Reports on the advantages of defining a reaction coordinate by means of the unstable normal mode of the saddle point of the potential energy surface. Calculation of the reaction coordinate via a rapidly converging algorithm; Agreement of transmission coefficient of the isomerization of n-butane with other results.
ACCESSION #
4303143

 

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