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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 66, 1989 - Issue 1
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Original Articles

Implementation of the Dahl-Andersen-Wertheim theory for realistic water-water potentials

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Pages 87-95 | Received 14 Jun 1988, Accepted 25 Aug 1988, Published online: 26 Oct 2007
 

Abstract

An expansion of a realistic pair potential of water about its minimum into a quadratic form is proposed in order to resolve the potential into reference and hydrogen bond parts. The lowest-order approximation of the Dahl-Andersen-Wertheim theory is then applied to the ST2 and MCY potentials to calculate the internal energy and specific heat. Comparison with both simulation and experimental data is made.

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