Comparison of Monte Carlo data and Percus-Yevick calculations of molecular pair correlation functions of a solute molecule in a simple liquid

摘要

The solutions of the Percus-Yevick integral equation are compared with Monte Carlo results for different heteronuclear hard-core dumbbells immersed in a one- or two-component hard-sphere liquid for packing fractions up to 0.45. It is shown that the Percus-Yevick theory provides an accurate description even for the angular correlations induced by the anisotropic solute-solvent interaction.