A model for multipole polarizabilities and dispersion coefficients

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Abstract
Multipole polarizabilities and dispersion coefficients for molecules X Yn , (n = 2 to 6) can be defined in terms of two bond polarizability parameters and a distance. Coupled Hartree-Fock (CHF) calculations of α, A, E and C polarizability of CO2, BeH2, BF3, NO3 −, CH4, ClF4 −, PF5 and SF6 are presented and the results compared with the predictions of the anisotropic bond polarizability model. The model is found to give a useful qualitative picture of these higher tensor properties, giving signs and relative magnitudes of components. Absolute magnitudes are erratically represented in the model if no adjustment of parameters is allowed. A consistent extension to dispersion coefficients is outlined, and sample predictions are compared with CHF results for Ar-CO2 and Ar-SF6.

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