Consistent anisotropic repulsions for simple molecules

Wr extract atom-atom potentials from the effective spherical potentials tha t successfully model Hugoniot experiments on molecular fluids, e.g., O-2 an d N-2. In the case of O-2 the resulting potentials compare very well with t he atom-atom potentials used in studies of solid-state properties, while fo r N-2 they are considerably softer at short distances. Ground-state (T = 0 K) and room-temperature calculations performed with the N-N potential resol ve the previous discrepancy between experimental and theoretical results.