Lattice dynamics of solid N2 with an ab initio intermolecular potential

摘要: We have performed harmonic and self‐consistent phonon lattice dynamics calculations for α γ N2 crystals using an intermolecular potential from ab initio calculations. This contains electrostatic (multipole) interactions, up to all R−9 terms inclusive, anisotropic dispersion interactions R−10 overlap caused by charge penetration exchange between the molecules. The constants, cohesion energy, frequencies of translational modes Gruneisen parameters librational are in good agreement with experimental values, confirming quality potential. those mixed less well reproduced, especially at temperatures near α–β phase transition. Probably, method used does not fully account anharmonicity librations.