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Issue 16, 2015
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Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O+ and their dependence on the three-body interaction

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Abstract

The proton transfer properties of the dissociative water potential developed by Garofalini et al. were closely examined by carefully analyzing the pairwise screening functions of the three-body interaction. It was shown that a simultaneous adjustment of the exponential screening factor and the three-body cutoff distance enables a selective adjustment of the diffusive properties of an excess proton, while at the same time structural and other dynamical data remain unaffected to a large extend. To investigate proton transfer properties without the influence of nuclear quantum effects, deuterated systems have been investigated in addition to their hydrogen counterparts. It was shown that the suggested parameter set A leads to significantly improved diffusion coefficients and proton hopping rates. Comparison of proton transfer correlation functions to simulation data obtained from Car–Parrinello molecular dynamics simulations confirms the improved performance of the adjusted parametrization.

Graphical abstract: Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O+ and their dependence on the three-body interaction

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Supplementary files

Article information


Submitted
02 Dec 2014
Accepted
18 Mar 2015
First published
20 Mar 2015

Phys. Chem. Chem. Phys., 2015,17, 10934-10943
Article type
Paper
Author version available

Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O+ and their dependence on the three-body interaction

M. J. Wiedemair, M. Hitzenberger and T. S. Hofer, Phys. Chem. Chem. Phys., 2015, 17, 10934
DOI: 10.1039/C4CP05607H

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