Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in water.
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.
Valiev
Marat
M
Molecular Sciences Software Group, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, USA. marat.valiev@pnl.gov
Garrett
Bruce C
BC
Tsai
Ming-Kang
MK
Kowalski
Karol
K
Kathmann
Shawn M
SM
Schenter
Gregory K
GK
Dupuis
Michel
M