Hybrid Approach for Free Energy Calculations with High-Level Methods: Application to the S(N)2 Reaction of CHCl3 and OH- in Water

August 7, 2007

Journal Article

Hybrid Approach for Free Energy Calculations with High-Level Methods: Application to the S(N)2 Reaction of CHCl3 and OH- in Water

Abstract

We present an approach for potential of mean force calculations within quantum mechanical molecular mechanics framework using hierarchy of approximations involving density functional and high level coupled cluster theories. As an example application we study the reaction process of CHC13 with OH¯ in aqueous solution.

Revised: September 24, 2007 | Published: August 7, 2007

Citation

Valiev M., B.C. Garrett, M.K. Tsai, K. Kowalski, S.M. Kathmann, G.K. Schenter, and M. Dupuis. 2007. Hybrid Approach for Free Energy Calculations with High-Level Methods: Application to the S(N)2 Reaction of CHCl3 and OH- in Water. Journal of Chemical Physics 127, no. 5:51102 (1-4). PNNL-SA-55381.