Molecular dynamics simulation of liquid CH₃F, CHF₃, CH₃Cl, CH₃CN, CO₂ and CS₂ with new pair potentials

Abstract

Results of molecular dynamics simulations are reported for CH₃F, CHF₃, CH₃Cl, CH₃CN, CO₂ and CS₂. The intermolecular pair potentials used in these calculations were derived with a new model which was introduced recently. The calculated data on thermodynamics, static structure, self-diffusion coefficient and reorientational correlation times are compared with experimental and other molecular dynamics results.