Molecular dynamics simulation of liquid carbon disulphide with a harmonic intramolecular potential

Abstract

Using a 3-centre Lennard-Jones plus Coulomb potential, we have performed a molecular dynamics simulation of liquid carbon disulphide at room temperature. The intramolecular vibrations have been included for the first time. The calculated liquid structure, the dynamical properties, the Raman spectrum, and the interaction-induced far infrared spectrum are all in good agreement with experimental measurements. Compared with other MD simulations using rigid CS₂ molecules and a somewhat different intermolecular potential, the present model provides measurable improvement.