COMPASS force field for 14 inorganic molecules, He, Ne, Ar, Kr, Xe, H2, O2, N2, NO, CO, CO2, NO2, CS2, and SO2, in liquid phases

As a part of the COMPASS force field development, a number of small inorganic molecules were parametrized for condensed-phase applications. Using a simple valence model coupled with Coulomb energy and Lennard-Jones 9-6 functional terms, the parameters were optimized to yield accurate prediction of structural, vibrational, and thermophysical properties for these molecules. Extended validation on liquid nitrogen (N-2) and carbon dioxide (CO2) in normal and supercritical conditions demonstrates that the present force field is capable of predicting various thermophysical properties in a very broad range of experimental conditions.