The importance of accurate numerical integration in perturbation theories of molecular liquids

Abstract

The thermodynamic properties of two centre Lennard-Jones (2CLJ) liquids have been determined following the perturbation theory procedure outlined by Fischer. An important refinement has been made for the evaluation of the averaged Boltzmann factor of the reference system which is shown to be essential for the derivation of the free energy. The results of the configurational free energy turn out to be more precise than those reported earlier by Fischer.