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

Research output: Contribution to journal › Article

61 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 languageEnglish
Article number051102
JournalJournal of Chemical Physics
Volume127
Issue number5
DOIs
Publication statusPublished - 2007

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Molecular mechanics
Free energy
Electronic structure
Density functional theory
free energy
methylidyne
Water
water
hierarchies
density functional theory
electronic structure
aqueous solutions
profiles

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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, 2007.

Research output: Contribution to journal › Article

Valiev, M, Garrett, BC, Tsai, MK, Kowalski, K, Kathmann, SM, Schenter, GK & 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, vol. 127, no. 5, 051102. https://doi.org/10.1063/1.2768343
Valiev M, Garrett BC, Tsai MK, Kowalski K, Kathmann SM, Schenter GK et al. 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. 2007;127(5). 051102. https://doi.org/10.1063/1.2768343
Valiev, Marat ; Garrett, Bruce C. ; Tsai, Ming Kang ; Kowalski, Karol ; Kathmann, Shawn M. ; Schenter, Gregory K. ; Dupuis, Michel. / Hybrid approach for free energy calculations with high-level methods : Application to the SN 2 reaction of CH Cl3 and O H- in water. In: Journal of Chemical Physics. 2007 ; Vol. 127, No. 5.
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