THEORETICAL CALCULATIONS OF THE MAGNETIZABILITY OF SOME SMALL FLUORINE-CONTAINING MOLECULES USING LONDON ATOMIC ORBITALS
- Authors:
- 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
0000-0002-9785-7427
