Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

Robin P. McRae, Gregory K. Schenter, Bruce C. Garrett, Zoran Svetlicic, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

51 Scopus citations

Abstract

The rate constant for proton transfer in a polar solvent was calculated using variational transition state theory (VTST). The effects of solvation on reaction dynamics were modeled using a generalized Langevin equation (GLE) for the solute. The GLE solvation dynamics were approximated by a collection of harmonic oscillators. The computed rate constants and H/D kinetic isotope effects were compared with the results obtained from calculations using other approximate dynamical theories including approaches based on one-dimensional models, molecular dynamics with quantum transitions and path integrals.

Original languageEnglish (US)
Pages (from-to)8460-8480
Number of pages21
JournalJournal of Chemical Physics
Volume115
Issue number18
DOIs
StatePublished - Nov 8 2001

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