Hybrid approach for free energy calculations with high-level methods: Application to the SN2 reaction of CHCl3 and OH− in water
- 7 August 2007
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 127 (5), 051102
- https://doi.org/10.1063/1.2768343
Abstract
We present an approach to calculate the free energy profile along a condensed-phase reaction path based on high-level electronic structure methods for the reactive region. The bulk of statistical averaging is shifted toward less expensive descriptions by using a hierarchy of representations that includes molecular mechanics, density functional theory, and coupled cluster theories. As an application of this approach we study the reaction of CHCl3 with OH- in aqueous solution.This publication has 20 references indexed in Scilit:
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