TTM2-F model of water: Difference between revisions
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Latest revision as of 16:51, 23 February 2010
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This article is a 'stub' about water and/or ice. It has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add material to this article, remove the {{Stub-water}} template from this page. |
A flexible ab initio model of water.
See also[edit]
References[edit]
- Christian J. Burnham, Jichen Li, Sotiris S. Xantheas and Maurice Leslie "The parametrization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters (n=2–21) and the phonon spectrum of ice Ih", Journal of Chemical Physics 110 pp. 4566-4581 (1999)
- C. J. Burnham and S. S. Xantheas "Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface", Journal of Chemical Physics 116 pp. 5115-5124 (2002)
- George S. Fanourgakis and Sotiris S. Xantheas "The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited", Journal of Physical Chemistry A 110 pp. 4100-4106 (2006)