Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
✍ Scribed by Gustavo E. Scuseria; Alejandro R. Engelmann; Rubén H. Contreras
- Publisher
- Springer
- Year
- 1982
- Tongue
- English
- Weight
- 451 KB
- Volume
- 61
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
Proton hyperfine coupling constants for some planar and non-planar xanthyl radicals are calculated by the unrestricted Hnrtree-Fock method and compared with the e.'cper-imental data. Recentlv ESR data has become available rll for-a se&s of xanthyl -radicals (see fig. 1). 'L this paper we make a sys
## Spin density distributions in ethyl, isopropyl and t-butyl radicals have been obtained by employing the unrestricted Hartree-Fock procedures and using hyperconjugative and hyperconjugative-inductive models for the methyl group. The results are in quite good agreement with experiment.
The multiconfigurational coupled Hartree-Fock expression for the Fermi contact contnbution to the indirect nuclear spin-spin coupling constants is derived. Numerical calculations on Hz and FH indicate that the nuclear spin-spin coupling is \er)i difficult to describe in finite basis set calculations