Atomic parameters for the interpretation of ESR and diamagnetic susceptibility data
โ Scribed by C.M. Hurd; P. Coodin
- Publisher
- Elsevier Science
- Year
- 1967
- Tongue
- English
- Weight
- 308 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0022-3697
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๐ SIMILAR VOLUMES
## Abstract It is shown that gauge terms can be introduced into the Gaussian functions used as the basis functions for an __ab initio__ calculation of the energy of a molecule in the presence of a uniform magnetic field so that all the integrals become independent of the origin of the vector potent
A group additivity approach has been devised for the prediction of the diamagnetic susceptibility enhancements of polycylic aromatic hydrocarbons and their aza derivatives. It is shown that this approach provides a useful tool for probing the thesis that some polycyclic systems prefer to exist as ar