Variational transition state theory for the CI−+CH3Cl S N 2 exchange reaction in water

Variational transition state theory (VTST) is applied for the first time to a realistic simulation of a reaction in a liquid. Rate information is obtained from Monte Carlo thermal classical centroid averages of second derivatives of the full potential of interaction. A well defined friction function...

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Bibliographic Details
Published in:The Journal of chemical physics 1994-10, Vol.101 (8), p.7174-7176
Main Authors: Gershinsky, Gidon, Pollak, Eli
Format: Article
Language:English
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Summary:Variational transition state theory (VTST) is applied for the first time to a realistic simulation of a reaction in a liquid. Rate information is obtained from Monte Carlo thermal classical centroid averages of second derivatives of the full potential of interaction. A well defined friction function is computed and found to be in excellent agreement with previous approximate prescriptions leading to identical rate constants.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.468302