An improved intermolecular potential for nitrogen
作者： A. van der Avoird , P. E. S. Wormer , A. P. J. Jansen
DOI: 10.1063/1.450457
关键词: Multipole expansion 、 Molecular physics 、 Anisotropy 、 Ab initio quantum chemistry methods 、 Virial coefficient 、 Chemistry 、 Solid nitrogen 、 Scaling 、 Virial theorem 、 Quantum mechanics 、 Intermolecular force
摘要: Using new ab initio calculations for the multipole and short range interactions results dispersion recently calculated in our institute, we have constructed a intermolecular potential nitrogen. Its distance angular dependence is expressed analytically spherical expansion. The long been damped charge penetration exchange effects via parameter‐free damping functions of Tang Toennies, generalized to case an anisotropic potential, introduced two scaling constants repulsion order obtain second virial coefficient that lies within experimental error entire temperature range. use lattice dynamics yields good several properties solid
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