Microscopic Pair Potentials and the Physical Properties of the Condensed Phases of Parahydrogen

Abstract

Equilibrium physical properties of the solid and liquid phases of parahydrogen, computed by first principle computer simulations, are compared for different choices of pair-wise, spherically symmetric intermolecular potentials. The most recent ab initio potential [Patkowski et al., J. Chem. Phys., 2008, 129, 094304], which has a stiffer repulsive core than the commonly used Silvera-Goldman, yields results for structural quantities in better agreement with the most recent experimental measurements, while possibly overestimating the kinetic energy per molecule by as much as 10%. Altogether, the comparison between theory and the available experimental evidence suggests that the potential of Patkowski et al. may be a better choice for simulations of condensed phases of parahydrogen at moderate pressure.