| Autor: |
Smirnov, S., Mestechkin, M., Vaiman, G. |
| Zdroj: |
Theoretical & Experimental Chemistry; Mar1988, Vol. 24 Issue 2, p202-205, 4p |
| Abstrakt: |
The lowest singlet and triplet energy levels of metalloporphyrin dianions have been calculated according to the extended Hartree-Fock method in the π-electronic approximation with consideration of electron correlation. The calculations confirm the deviation from Hund's rule observed for these compounds. The possibility of the application of the method indicated to the construction of many-electron functions with the correct symmetry in the case of orbital degeneracy has been discussed. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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