Abstract
Possibilities of using various physicochemical models of polar liquids for describing the dielectric properties of model systems (one-, two-, or threedimensional dipolar hard spheres) are analyzed. Simple analytical formulas for the Kirkwood factor of the model systems are derived using the generalized hindered rotation model in a nearest neighbor interaction approximation. In the onedimensional case, an exact formula is obtained. For two- and three-dimensional spheres, the formulas adequately reproduce the available data of computer simulations over a wide range of thermodynamic parameters. In the lowtemperature limit (highly polar fluid), the expressions for the Kirkwood factor coincide with those in Pople’s bent hydrogen bond model. The associated equilibrium model also adequately describes the available experimental data in this limit, but leads to nonphysical results at high temperatures. The worst results are obtained in Wertheim’s mediumsphere approximation.
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Translated fromZhumal Struktumoi Khimii, Vol. 39, No. 5, pp. 843–850, September–October, 1998.
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Litinskii, G.B. Kirkwood factor for dipolar hard sphere fluids. hindered rotation model. J Struct Chem 39, 687–693 (1998). https://doi.org/10.1007/BF02903541
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DOI: https://doi.org/10.1007/BF02903541