TTM2-F model of water: Difference between revisions
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{{Stub-water}} | |||
A flexible ''ab initio'' model of [[water]]. | A flexible ''ab initio'' model of [[water]]. | ||
==See also== | ==See also== | ||
Revision as of 13:14, 20 September 2007
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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
References
- 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)