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 CH Cl3 with O H- in aqueous solution.
Original language | English |
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Article number | 051102 |
Journal | Journal of Chemical Physics |
Volume | 127 |
Issue number | 5 |
DOIs | |
Publication status | Published - Aug 13 2007 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry