An effective pair potential for liquid carbon disulphide

Abstract

Abstract An effective pairwise additive potential for CS2, developed so as to model the properties of the liquid state, is described. Observable properties of all three phases of CS2 are calculated, using the model potential, and the results compared with those obtained using two other potentials, derived from previous studies of the properties of the gaseous and solid phases respectively. The liquid state properties calculated, for densities and temperatures along the saturated vapour pressure curve, are: the neutron and X-ray scattering cross-sections, the orientational correlation parameter (g 2), the specific heat at constant volume, as well as the internal energy and pressure. For the solid, the internal energy and lattice frequencies at the Brillouin zone centre are calculated.