Structure of krypton gas: Monte Carlo results, virial expansions, and real experimental data

Abstract

We have made Monte Carlo calculations of the pair correlation function $g(r)$ of a dense gas along the 297 K isotherm using a published pair potential for krypton. Eleven states were simulated, and then, using the pair potential plus the Axilrod-Teller triple-dipole potential, seven states were simulated. The effect of the triplet potential was very small except near the principal peak of $g(r)$. We compare, in real and Fourier space, these results to the virial expansion of $g(r)$ at low densities to test its range of validity. This work provided the background for the interpretation of the experimental data of Teitsma and Egelstaff on real krypton gas, and examples are given involving the extraction of the pair- and triplet-potential terms.