THERMODYNAMICALLY SELF-CONSISTENT INTEGRAL-EQUATION THEORY FOR PAIR-CORRELATION FUNCTIONS OF A MOLECULAR FLUID

We propose a ''mixed'' integral equation for the pair correlation func tion of molecular fluids which interpolates between the hypernetted-ch ain and Percus-Yevick approximations. Thermodynamic consistency betwee n the virial and compressibility equation of state is achieved by vary ing a single parameter in a suitably chosen mixing function. The integ ral equation proposed here generalizes the suggestion by Rogers and Yo ung [Phys. Rev. A 30, 999 (1984)] to an angle-dependent pair potential . When compared to available computer simulation data, the equation is found to yield excellent results for both the thermodynamic propertie s and the pair-correlation functions.