Variational transition state theory for the CI−+CH3Cl SN2 exchange reaction in water
- 15 October 1994
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 101 (8), 7174-7176
- https://doi.org/10.1063/1.468302
Abstract
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.Keywords
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