MONTE-CARLO SIMULATION AND REFERENCE HYPERNETTED-CHAIN EQUATION RESULTS FOR STRUCTURAL, THERMODYNAMIC, AND DIELECTRIC-PROPERTIES OF POLAR HETERONUCLEAR DIATOMIC FLUIDS

We study fluids of heteronuclear two-center Lennard-Jones molecules wi th embedded point dipoles using both numerical simulation and integral equation theory. Extensive Monte Carlo simulations are performed for the structural, thermodynamic, and dielectric properties of two models of such fluids, with unusually long simulation runs to assure converg ence of the dielectric constant. The results are used to test a genera lization of a reference hypernetted chain approximation (RHNC-VM) used previously for nonpolar heteronuclear diatomics. Very good agreement is found between the two methods. We conclude that the RHNC-VM integra l equation is a reliable method for studying both polar and nonpolar f luids of diatomic molecules. (C) 1996 American Institute of Physics.