Self-consistent integral equations for fluid pair distribution functions: Another attempt

Abstract

We propose a new mixed integral equation for the pair distribution function of classical fluids, which interpolates continuously between the soft core mean spherical closure at short distances, and the hypernetted chain closure at large distances. Thermodynamic consistency between the virial and compressibility equations of state is achieved by varying a single parameter in a suitably chosen switching function. The new integral equation generalizes a recent suggestion by Rogers and Young to the case of realistic pair potentials containing an attractive part. When compared to available computer simulation data, the new equation is found to yield excellent results for the thermodynamics and pair structure of a wide variety of potential models (including atomic and ionic fluids and mixtures) over an extensive range of temperatures and densities. The equation can also be used to invert structural data to extract effective pair potentials, with reasonable success.