Time correlation functions for a model of liquid carbon disulphide

Abstract

A three centre Lennard-Jones model of CS₂ predicts time dependent properties of the liquid, along the orthobaric curve, in good agreement with experiment. The molecules diffuse more easily parallel to their original orientation. The angular velocity autocorrelation function (acf) is an excellent approximation to the first memory function of the reorientational acf. Simple models of the orientational motion fail because the torque and angular velocity acf's relax on similar time scales. Collective correlations of the orientational and centre of mass density fluctuations are calculated with increased accuracy at a number of small non-zero wavevectors.