Journal article

FLUIDS OF POLARIZABLE HARD-SPHERES WITH DIPOLES AND TETRAHEDRAL QUADRUPOLES - INTEGRAL-EQUATION RESULTS WITH APPLICATION TO LIQUID WATER

SL CARNIE, GN PATEY

MOLECULAR PHYSICS | TAYLOR & FRANCIS LTD | Published : 1982

Abstract

The mean spherical, linearized hypernetted chain and quadratic hyper-netted chain approximations are solved for a fluid of hard spheres with embedded point dipoles and tetrahedral quadrupoles and this system is shown to be quite similar to the dipole-linear quadrupole case previously studied. However, tetrahedral quadrupoles have a larger influence upon the structural and thermodynamic properties and are slightly more effective in decreasing the dielectric constant from the purely dipolar value. Also we describe a simple self-consistent mean field theory which allows molecular polarizability to be taken into account. This approximation together with the integral equation methods is applied t..

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University of Melbourne Researchers