Evaluation of partial structures and radial distribution functions of CaF₂ and BaCl₂

Abstract

Since experimental evaluation of partial structure factors (PSF) is difficult, an estimation of the same, through a purely theoretical technique becomes all the more important and useful. Assuming a direct correlation function (DCF) similar to that obtained by Waisman-Lebowitz for charged hard spheres with the coulomb interaction acting as a perturbation over these charged hard spheres, the partial structure factors are evaluated through the use of Pearson-Rushbrooke's equations. The partial radial distribution functions are obtained from the Fourier transforms of these PSF's. Further the total structure factor and the charge-charge correlation functions are calculated. The ionic diameters and the dielectric constant are the only input parameters used in these calculations.