Computer simulation study of liquid HF with a new effective pair potential model

Abstract

A new three-site effective pair potential has been developed to reproduce the properties of liquid hydrogen fluoride. Computer simulations have been performed with the new model at two thermodynamic state points. Thermodynamic properties and pair correlation functions are presented and compared with experimental data. The partial pair correlation functions obtained are compared also with the results of a reverse Monte Carlo simulation using neutron diffraction data. The newly developed potential model is found to be more realistic than the previous models.