Unrestricted hartree fock wave functions and hyperfine coupling constants in aromatic radicals
β Scribed by G. Giacometti; G. Orlandi
- Publisher
- Springer
- Year
- 1965
- Tongue
- English
- Weight
- 213 KB
- Volume
- 3
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract A modified INDO procedure has been used to calculate the proton hyperfine splittings in benzyl and the isoelectronic anilino, phenoxy and 2βazabenzyl as well as 2β and 3βthenyl radicals. The present procedure differentiates between __s__β, __p__β and __d__βorbitals on an atom in estimat
The electronic structure cf 'X3+ BS has been investigated by ab-initio SCF crilculations using both GTO and ST0 basis sets. The computed bond length and hyperfine coupling constants are compared uVith experimental data. ## I. Jntroduction Boron monosulphide (BS) is one of the few diatomic radical