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

研究成果: 雜誌貢獻期刊論文同行評審

65 引文 斯高帕斯(Scopus)

摘要

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.

原文英語
文章編號051102
期刊Journal of Chemical Physics
127
發行號5
DOIs
出版狀態已發佈 - 2007

ASJC Scopus subject areas

  • 物理與天文學 (全部)
  • 物理與理論化學

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