Statistical Mechanical Calculation of the Radial Distribution Function for a Water-like Fluid

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Abstract
The radial distribution function (RDF) for a water-like system, which has the fundamental characteristics of water, is calculated using the graph-theoretical technique developed by Andersen and Chandler. An interaction potential devised to simulate the hydrogen bond is regarded as a perturbation of the pair interaction between the two molecules of a reference system which consists of hard spheres each having a point dipole at each center. The effect of the hydrogen bond-like potential on the distribution of the molecules is shown explicitly. The results show a tetrahedral coordination similar to that in water. The resulting RDF has qualitatively reproduced the features observed in the experimental RDF curve for water.

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