Collect. Czech. Chem. Commun. 1989, 54, 1137-1202

Structure of hard body fluids. A critical compilation of selected computer simulation data

Ivo Nezbedaa, Stanislav Labíkb and Anatol Malijevskýb

a Institute of Chemical Process Fundamentals, Czechoslovak Academy of Sciences, 165 02 Prague 6-Suchdol
b Department of Physical Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6


Computer simulation data on structural properties [spherical harmonic expansion coefficients of the full pair correlation function g(1,2), radial slices through g(1,2), the background correlation function y(1,2), and the triplet correlation function (for hard spheres), various angle averages of g(1,2) and, for hard spheres, also the direct correlation and bridge functions] of pure hard body fluids known to date have been critically assessed and tables of selected data are presented. In addition to the tables, parametrizations of the data are also given whenever they have been available. The molecular models considered include both convex body models (spheres and prolate spherocylinders) and interaction -site models (homo- and heteronuclear diatomics, linear and nonlinear symmetric triatomics, and tetrahedral penta-atomics).