The use of a point polarizable dipole in intermolecular potentials for water

Alfredsson, M. and Brodholt, J.P. and Hermansson, K. and Vallauri, R. (1998) The use of a point polarizable dipole in intermolecular potentials for water. MOLECULAR PHYSICS, 94 (5). pp. 873-876. (The full text of this publication is not available from this repository)

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Abstract

The total dipole moment of a pair of isolated water molecules that employ a point polarizable dipole is compared with the total dipole moment obtained from MP4 calculations for the same intermolecular orientation and distance. At all reasonable intermolecular distances, the point dipole models give total dipole moments that are generally in very good agreement with MP4. This suggests that the point polarizable dipole approximation for water is reasonable and that the high dipole moments obtained frequently in molecular simulations of polarizable water must be attributed to something other than the inadequacy of the point dipole approximation.

Item Type: Article
Subjects: Q Science
Q Science > QD Chemistry
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: Maria Alfredsson
Date Deposited: 04 Dec 2010 23:39
Last Modified: 25 Jun 2012 09:19
Resource URI: http://kar.kent.ac.uk/id/eprint/26100 (The current URI for this page, for reference purposes)
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