TY - JOUR
T1 - A polarizable multistate empirical valence bond model for proton transport in aqueous solution
AU - Brancato, Giuseppe
AU - Tuckerman, Mark E.
N1 - Funding Information:
This work was supported by NSF under Grant Nos. CHE-0121375 and CHE-0310107, the Camille and Henry Dreyfus Foundation, Inc. (Grant No. TC-02-012), and New York University’s Research Challenge Fund (M.E.T.). G.B. is grateful to Professor Alfredo Di Nola and University of Rome “La Sapienza” for supporting him during the first part of this work.
PY - 2005/6/8
Y1 - 2005/6/8
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=20544467869&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=20544467869&partnerID=8YFLogxK
U2 - 10.1063/1.1902924
DO - 10.1063/1.1902924
M3 - Article
AN - SCOPUS:20544467869
SN - 0021-9606
VL - 122
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 22
M1 - 224507
ER -