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Keld L. Bak

THEORETICAL CALCULATIONS OF THE MAGNETIZABILITY OF SOME SMALL FLUORINE-CONTAINING MOLECULES USING LONDON ATOMIC ORBITALS

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We report a systematic investigation of the magnetizability of a series of small molecules. The use of London atomic orbitals ensures gauge invariance and a fast basis set convergence. Good agreement is obtained with experimental magnetizabilities, both isotropic and anisotropic. The calculations suggest a reinvestigation of some of the semi-experimental isotropic magnetizabilities. We have verified experimentally observed changes in the out-of-plane minus the average in-plane magnetizability anisotropy upon fluorine substitution in some planar molecules. Our results do not support the experimental changes observed for similar fluorine substitutions in linear molecules.

Original languageEnglish
JournalChemical Physics Letters
Volume223
Issue1-2
Pages (from-to)12-18
Number of pages7
ISSN0009-2614
Publication statusPublished - 10 Jun 1994

    Research areas

  • NMR CHEMICAL-SHIFTS, GAUSSIAN-BASIS SETS, MAGNETIC-SUSCEPTIBILITIES, LOCALIZED QUANTITIES, QUADRUPOLE-MOMENTS, GAUGE, TERMS, SIH4, HCL, H2S

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