Molecular dynamics investigations of the electrostatic interactions in liquid carbonyl sulphide

Abstract

Molecular dynamics simulation was used to obtain information concerning the electrostatic contributions of dipole, quadrupole and octupole moments to the pair potential of liquid carbonyl sulphide. The influence of electrostatics is determined by the equilibrium properties of the liquid. These indicate that taking into account dipole and quadrupole moments, results are obtained in accordance with the Lennard-Jones model. Potential models including the octupole moment are shown to give a less adequate description of the liquid carbonyl sulphide.