Theoretical calculations of the magnetizability of some small fluorine-containing molecules using London atomic orbitals
✍ Scribed by Kenneth Ruud; Trygve Helgaker; Poul Jørgensen; Keld L. Bak
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 584 KB
- Volume
- 223
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
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 magnetizabtities, 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.