Effective Pair Potential for Solid Molecular Hydrogen at High Pressures

摘要

An effective pair potential for molecular hydrogen in the solid phase is presented. It is able to reproduce the measured equation of state up to 120 GPa. At short intermolecular distances, this potential is softer than previously proposed potentials. The calculations of the equation of state at high pressures are performed by a simple method involving a single frequency as a variational parameter. The accuracy of the calculation is estimated by treating perturbatively the difference of the real Hamiltonian and the harmonic one.