Variational transition state theory for the CI-+CH3Cl SN2 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 is computed and found to be in excellent agreement with previous approximate prescriptions leading to identical rate constants. [ABSTRACT FROM AUTHOR]