Authors
John Brodholt, Marco Sampoli, Renzo Vallauri
Publication date
1995/9/1
Journal
Molecular Physics
Volume
86
Issue
1
Pages
149-158
Publisher
Taylor & Francis Group
Description
The parameterization of a polarizable intermolecular potential for water is attempted starting from a simple model of three permanent charges, a Lennard-Jones centre on the oxygen, and a single polarizable site on the centre of mass. It is found that the position of the negative charge is a surprisingly critical variable in parameterizing a successful model. The only model that reproduces 1·0 g cm-3 water properties reasonably well has the negative charge displaced 0·2 Å away from the oxygen along the molecular bisector. This model reproduces the correct energy, pressure, diffusion coefficient, and structure of normal water. At supercritical conditions, however, the model, as with non-polarizable models, does not reproduce these properties satisfactorily; the pressure is too high and the diffusion coefficients are too low. In addition, a comparison with published pair distribution functions shows too much OH structure at …
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