TTM2-F model of water: Difference between revisions
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A flexible model of [[water]], see also [[TTM2-R]] for a rigid version. | A flexible ''ab initio'' model of [[water]], see also [[TTM2-R]] for a rigid version. | ||
==References== | ==References== | ||
#[http://dx.doi.org/10.1063/1.478797 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)] | |||
#[http://dx.doi.org/10.1063/1.1447904 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)] | #[http://dx.doi.org/10.1063/1.1447904 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)] | ||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] | ||
Revision as of 11:42, 23 August 2007
A flexible ab initio model of water, see also TTM2-R for a rigid version.
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)