Computed transport coefficients for van der Waals systems via realistic interactions

Abstract

We present a critical examination of various anisotropic potential energy surfaces (PES) which have been proposed in the literature for the He-O2 and Ar-O2 pair potentials. We also test an entirely new interaction for the Ne-O2 system and compare it with other forms in the literature. The quality and reliability of all the interactions studied is evaluated by computing diffusion and viscosity coefficients through an approximate treatment of the dynamics. Comparison with accurate experimental data available for these systems allows us to recommend, whenever possible, the most reliable anisotropic PES available.