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Issue 39, 2013
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A transferable H2O interaction potential based on a single center multipole expansion: SCME

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Abstract

A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule to avoid the introduction of monopoles. This single center approach turns out to converge and give close agreement with ab initio calculations when carried out up to and including the hexadecapole. Both dipole and quadrupole polarizability are included. All parameters in the electrostatic interaction as well as the dispersion interaction are taken from ab initio calculations or experimental measurements of a single water molecule. The repulsive part of the interaction is parametrized to fit ab initio calculations of small water clusters and experimental measurements of ice Ih. The parametrized potential function was then used to simulate liquid water and the results agree well with experiment, even better than simulations using some of the point charge potentials fitted to liquid water. The evaluation of the new interaction potential for condensed phases is fast because point charges are not present and the interaction can, to a good approximation, be truncated at a finite range.

Graphical abstract: A transferable H2O interaction potential based on a single center multipole expansion: SCME

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Article information


Submitted
17 May 2013
Accepted
11 Jul 2013
First published
12 Jul 2013

Phys. Chem. Chem. Phys., 2013,15, 16542-16556
Article type
Paper

A transferable H2O interaction potential based on a single center multipole expansion: SCME

K. T. Wikfeldt, E. R. Batista, F. D. Vila and H. Jónsson, Phys. Chem. Chem. Phys., 2013, 15, 16542
DOI: 10.1039/C3CP52097H

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