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Keld L. Bak

MAGNETIZABILITY OF HYDROCARBONS

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The magnetizability of a large number of hydrocarbons-saturated, unsaturated, and aromatic-have been investigated by ab initio methods at the Hartree-Fock level. Gauge-origin independence and size extensivity are imposed by the use of London atomic orbitals (also known as gauge-invariant atomic orbitals). Using a standard basis set adapted for magnetizabilities, results close to the Hartree-Fock limit are obtained. Correlation has a moderate effect on the magnetizabilities. Using an overall scaling factor for the Hartree-Fock results, we obtain magnetizabilities within the experimental error bars for most of the molecules considered. The calculations suggest that the observed gas-phase magnetizabilities contain a calibration error.

Original languageEnglish
JournalJournal of the American Chemical Society
Volume116
Issue22
Pages (from-to)10135-10140
Number of pages6
ISSN0002-7863
Publication statusPublished - 2 Nov 1994

    Research areas

  • NMR CHEMICAL-SHIFTS, GAUSSIAN-BASIS SETS, CORRELATED MOLECULAR CALCULATIONS, MAGNETIC-SUSCEPTIBILITIES, WAVE-FUNCTIONS, LOCALIZED QUANTITIES, ORBITAL METHODS, IGLO METHOD, ATOMS, GAUGE

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