A thermodynamic perturbation theory for non-linear multicentre Lennard-Jones molecules with an anisotropic reference system

Abstract

A thermodynamic perturbation theory of Weeks-Chandler-Andersen (WCA) type for non-linear model molecules is presented. The interaction potential is the n-centre Lennard-Jones potential. The structure of the system is obtained via the Percus-Yevick equation. The anisotropic reference system is represented by hard fused sphere bodies (HFSB) using the Boublík-Nezbeda equation of state (EOS). In this paper the theory is applied to non-linear three-centre Lennard-Jones molecules and compared to experimental data of liquid propane and cyclopropane.