Quantum-chemical characteristics of the ground and excited electronic states of the isomeric porphycene and porphin molecules
โ Scribed by V. I. Gael'; V. A. Ku'mitskii; K. N. Solov'ev
- Publisher
- Springer US
- Year
- 1991
- Tongue
- English
- Weight
- 632 KB
- Volume
- 55
- Category
- Article
- ISSN
- 0021-9037
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๐ SIMILAR VOLUMES
The SAC (symmetry adapted cluster)/SAC-CI method is applied to the ground and excited states of magnesium porphin (MgP). The rr interaction between the Mg atom and the porphin ring is small and, therefore, the essential difference between MgP and free base porphin (FBP) lies in symmetry; the former
## Abstract Coupledโcluster calculations are used to compute the energy of conversion between the neutral and the zwitterionic forms of ฮฒโcarboline. The stability of the different species is discussed in terms of charge separation and aromatic character, which is related to magnetic criteria. By me