Issue 39, 2013

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

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

Article information

Article type
Paper
Submitted
17 May 2013
Accepted
11 Jul 2013
First published
12 Jul 2013

Phys. Chem. Chem. Phys., 2013,15, 16542-16556

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements