Calculation of the pair correlation functions for fluids composed of diatomic polar molecules based on the interaction site model.

概要

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A reference hypernetted chain (RHNC) like approximation of the interaction site model is proposed, which is the extension of Lado's RHNC equation of simple fluids to the case of molecular fluids. By using the proposed RHNC like integral equation, pair correlation functions, structure factors and some thermodynamic quantities for fluids composed of diatomic polar molecules are calculated, where the molecules consist of two fused hardspheres with each center located at a distance l, and at each center charges +q and −q are sited. Calculated pair correlation functions are successful in showing well-marked characteristics of the fluid, such as cusps, not observed for simple fluids like argon. The isothermal compressibility at a constant reduced density and dipole moment has a weak l-dependence in sharp contrast to the total internal energy showing a strong l-dependence.
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