Journal of Chemical Physics, Vol.101, No.8, 7174-7176, 1994
Variational Transition-State Theory for the Cl-+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 is computed and found to be in excellent agreement with previous approximate prescriptions leading to identical rate constants.