Molecular orbital calculations of excited state cyclobutanone and its photocarbene
β Scribed by A.C. Hopkinson; E. Lee-Ruff; H.H. Lien
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- French
- Weight
- 356 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0040-4020
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π SIMILAR VOLUMES
Semi-empirical CNDO/2 MO calculations are reported for the ground states of porphyrin, 2,4-divinylporphyrin (DVP), and alpha, beta, gamma, delta-tetraphenylporphyrin (TPP). Results for TPP refer to the conformation with all phenyl groups perpendicular to the porphyrin ring, calculated to be 108 kJ m
## Abstract General expressions are obtained for the energies of complex and real forms of any hydrogenic orbital (__n, l, m__) in a cluster of point charges of any geometry. This is a perturbation calculation of hydrogenic Rydberg orbitals in a oneβelectron hard core approximation. A model calcula