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A transferable H2O interaction potential based on a single center multipole expansion: SCME
KTH, Centres, Nordic Institute for Theoretical Physics NORDITA.
2013 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, no 39, 16542-16556 p.Article in journal (Refereed) Published
Abstract [en]

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 I-h. 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.

Place, publisher, year, edition, pages
2013. Vol. 15, no 39, 16542-16556 p.
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URN: urn:nbn:se:kth:diva-132218DOI: 10.1039/c3cp52097hISI: 000324749900021Scopus ID: 2-s2.0-84884293680OAI: oai:DiVA.org:kth-132218DiVA: diva2:659119
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QC 20131024

Available from: 2013-10-24 Created: 2013-10-24 Last updated: 2017-12-06Bibliographically approved

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