Multipole moments, polarizabilities and anisotropic long range interaction coefficients for N2

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Abstract
This paper contains results for the permanent multipoles, the multipole polarizabilities and the related anisotropic long range interaction coefficients C 5 to C 10 (complete) for the nitrogen molecule. The electrostatic, induction and dispersion interaction coefficients have been calculated using ab initio SCF wavefunctions; better estimates for the dispersion terms have been obtained by an approximate procedure, which uses the accurate (semi-) empirical data available for C 6 and the dipole polarizability, in combination with the ab initio results. The pure quadrupole-quadrupole anisotropy appears to be substantially modified by the dispersion anisotropy and, to a smaller extent, by the higher multipole electrostatic interactions; the induction energy can be neglected. The dispersion anisotropy factors γ8 and γ10, are much larger than γ6, due to the occurrence of the (completely anisotropic) mixed-pole terms. The recently proposed non-empirical Unsöld method yields results which support applications to larger molecules.

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