Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force

M. Garcia-Viloca, C. Alhambra, D. G. Truhlar, J. Gao

Research output: Contribution to journalArticlepeer-review

81 Scopus citations

Abstract

The ability of the changes in quantum-mechanical vibrational energy to make contributions to the potentials of mean force for condensed phase reactions was discussed. A procedure for removal of the dominant error due to neglect of vibrational quantization in the classical molecular dynamics simulations was proposed. The method was illustrated by its application to two model proton transfer reactions in aqueous solution.

Original languageEnglish (US)
Pages (from-to)9953-9958
Number of pages6
JournalJournal of Chemical Physics
Volume114
Issue number22
DOIs
StatePublished - Jun 8 2001

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