Hybrid approach for free energy calculations with high-level methods: Application to the SN 2 reaction of CH Cl3 and O H- in water

Marat Valiev; Bruce C. Garrett; Ming Kang Tsai; Karol Kowalski; Shawn M. Kathmann; Gregory K. Schenter; Michel Dupuis

doi:10.1063/1.2768343

Hybrid approach for free energy calculations with high-level methods: Application to the SN 2 reaction of CH Cl3 and O H- in water

Marat Valiev, Bruce C. Garrett, Ming Kang Tsai, Karol Kowalski, Shawn M. Kathmann, Gregory K. Schenter, Michel Dupuis

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article

64 Citations (Scopus)

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
Article number	051102
Journal	Journal of Chemical Physics
Volume	127
Issue number	5
DOIs	https://doi.org/10.1063/1.2768343
Publication status	Published - Aug 13 2007

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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Valiev, M., Garrett, B. C., Tsai, M. K., Kowalski, K., Kathmann, S. M., Schenter, G. K., & Dupuis, M. (2007). Hybrid approach for free energy calculations with high-level methods: Application to the SN 2 reaction of CH Cl3 and O H- in water. Journal of Chemical Physics, 127(5), [051102]. https://doi.org/10.1063/1.2768343

Hybrid approach for free energy calculations with high-level methods : Application to the SN 2 reaction of CH Cl3 and O H- in water. / Valiev, Marat; Garrett, Bruce C.; Tsai, Ming Kang; Kowalski, Karol; Kathmann, Shawn M.; Schenter, Gregory K.; Dupuis, Michel.

In: Journal of Chemical Physics, Vol. 127, No. 5, 051102, 13.08.2007.

Research output: Contribution to journal › Article

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