A polarizable multistate empirical valence bond model for proton transport in aqueous solution

Giuseppe Brancato, Mark Tuckerman

Research output: Contribution to journalArticle

Abstract

A multistate empirical valence bond model for proton transport in water, which explicitly includes solvent polarization, is presented. Polarization is included for each valence-bond state via induced point dipoles, and the model is parametrized to be used with an effective path integral derived potential surface, so as to include quantum effects of the transferring proton. The new model is shown to reproduce ab initio geometries and energetics for small protonated clusters. It is also shown that the new model gives a diffusion constant for the excess proton in water, which is in good agreement with experiment, and that the qualitative features of ab initio path integral simulations [D. Marx, M. E. Tuckerman, J. Hutter, and M. Parrinello, Nature (London) 397, 601 (1999)] are well reproduced.

Original languageEnglish (US)
Article number224507
JournalJournal of Chemical Physics
Volume122
Issue number22
DOIs
StatePublished - Jun 8 2005

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Protons
aqueous solutions
valence
protons
Polarization
Water
polarization
water
dipoles
Geometry
geometry
simulation
Experiments

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A polarizable multistate empirical valence bond model for proton transport in aqueous solution. / Brancato, Giuseppe; Tuckerman, Mark.

In: Journal of Chemical Physics, Vol. 122, No. 22, 224507, 08.06.2005.

Research output: Contribution to journalArticle

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