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

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Authors:
  • Ruud, K. ;
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    unknown
  • Helgaker, T. ;
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    unknown
  • Jørgensen, Poul ;
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    Orcid logo0000-0002-9785-7427
    Department of Chemistry, Science and Technology, Aarhus University
  • Bak, Keld L.
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    Aarhus University School of Engineering - Uddannelse, Hangøvej, Aarhus University School of Engineering, Science and Technology, Aarhus University
DOI:
10.1016/0009-2614(94)00407-2
Abstract:
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.
Type:
Journal article
Language:
English
Published in:
Chemical Physics Letters, 1994, Vol 223, Issue 1-2, p. 12-18
Keywords:
NMR CHEMICAL-SHIFTS; GAUSSIAN-BASIS SETS; MAGNETIC-SUSCEPTIBILITIES; LOCALIZED QUANTITIES; QUADRUPOLE-MOMENTS; GAUGE; TERMS; SIH4; HCL; H2S
Main Research Area:
Science/technology
Publication Status:
Published
Review type:
Peer Review
Submission year:
1994
Scientific Level:
Scientific
ID:
26292752

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