Molecular dynamics simulation of liquid CH3F, CHF3, CH3Cl, CH3CN, CO2and CS2with new pair potentials

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.