The isotropic intermolecular potential for H2 and D2 in the solid and gas phases

A semiempirical pair potential for molecular hydrogen and deuterium has been derived by fitting to solid state data. The potential is bounded to conform asymptotically to short- and long-range theoretical results. In the solid, many-body effects are accounted for by including a spherical form of the nonnegligible Axilrod–Muto–Teller three-body forces. The potential can be used to successfully describe isotropic properties in the solid and gas phases.