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

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.

Supported in part by the Netherlands Foundation for Chemical Research (SON) with financial aid from the Netherlands Organization for the Advancement of Pure Research (ZWO).

Supported in part by the Netherlands Foundation for Chemical Research (SON) with financial aid from the Netherlands Organization for the Advancement of Pure Research (ZWO).

Notes

Supported in part by the Netherlands Foundation for Chemical Research (SON) with financial aid from the Netherlands Organization for the Advancement of Pure Research (ZWO).