Extended Hückel calculations on the bonding in oxyhaemoglobin
✍ Scribed by Margaret P. Halton
- Publisher
- Springer
- Year
- 1971
- Tongue
- English
- Weight
- 104 KB
- Volume
- 23
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
The reliability of various modiGcations of the extended-Hiickel m&hod in calculating several energy-related quantities was investigated for a group of diatomic mo!ecules. It was found that the total ener,gy cdn be computed fairly accurately, the nccuracy increasing ns the charge distribution is more
## Abstract Extended __Hückel__ molecular orbital calculations have been performed for bridged [10], [12] and [14]annulenes. Orbital energies and wave functions were used to investigate the relative stabilities of different geometries. The theoretical results were also used to reinforce and complem