Solution of the SSOZ equation for molecules of arbitrary symmetry

Abstract

We present a flexible and efficient method of solving site-site integral equations for polar molecular fluids. The numerical method is based on a combination of Newton-Raphson and Picard schemes first proposed by Gillan, together with the Ng method for handling Coulomb potentials. It is completely general and can be used with any closure or potential to solve for molecules of arbitrary symmetry. We apply the method to several model systems and demonstrate its superiority to the usual renormalization technique. For quadrupolar hard dumb-bells we find that, in contrast to the situation for neutral dumb-bells, approximate integral equation results depend strongly on the physically irrelevant hard core diameter associated with the centre of the dumb-bell.