Ab initio calculations of multipole moments, polarizabilities and long-range interaction coefficients for the azabenzene molecules

Fred Mulder, Gerard van Dijk, C. Huiszoon

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70 Citations (Scopus)

Abstract

Using LCAO-SCF wave functions on the monomers and a non-empirical Unsold procedure for the second-order properties we have calculated the (21) multipole moments (up to 1 = 6), the (l, l’) multipole polarizabilities (up to l+l’ = 6) and the related long-range coefficients describing the electrostatic, induction and dispersion interactions for the different azabenzene molecules. The agreement with available experimental data is good, in particular for the dipole polarizabilities. The anisotropy of the long-range interaction potential is dominated by the electrostatic contributions, although the dispersion terms, especially the mixed-pole terms (l≠l’) for even n (C8, C10), also contribute significantly; the induction energy is rather small. The π contributions to the polarizabilities and the dispersion interactions are found to be larger than earlier estimates. Moreover, it is shown by calculating the dipole polarizabilities of some (aza)naphthalenes and (aza)-anthracenes, that a bond polarizability model can be applied effectively only if the delocalized n electrons are considered separately from the a electrons.

Original languageEnglish
Pages (from-to)577-603
Number of pages27
JournalMolecular physics
Volume38
Issue number2
DOIs
Publication statusPublished - Aug 1979

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