An Isotropic Empirical Intermolecular Potential for Solid H₂ and D₂: A Classical Molecular Calculation

【摘要】 We develop an isotropic empirical potential for molecular hydrogen（H₂） and deuterium（D₂） by fitting to solidstate data, which is appropriate for classical molecular dynamics（CMD） approach. Based on the prior isotropic intermolecular potential used in self-consistent phonon approximation, a zero-point energy term and an embedded energy term are introduced to describe the H₂–H₂ and D₂–D₂ interactions in CMD simulations. The structure,cohesive energy and elastic properties of solid H₂（D₂） are used as the fitting database. The present method is tested by calculating the melting point of solid H₂, and the pressure and bulk elastic modulus as a function of volume. The developed potentials well reproduce many properties of solid H₂ and D₂.更多还原

【Abstract】 We develop an isotropic empirical potential for molecular hydrogen（H₂） and deuterium（D₂） by fitting to solidstate data, which is appropriate for classical molecular dynamics（CMD） approach. Based on the prior isotropic intermolecular potential used in self-consistent phonon approximation, a zero-point energy term and an embedded energy term are introduced to describe the H₂–H₂ and D₂–D₂ interactions in CMD simulations. The structure,cohesive energy and elastic properties of solid H₂（D₂） are used as the fitting database. The present method is tested by calculating the melting point of solid H₂, and the pressure and bulk elastic modulus as a function of volume. The developed potentials well reproduce many properties of solid H₂ and D₂.更多还原