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
Geometries and energies of the excited states of pyridazine studied by sac and sac CI calculations
โ Scribed by Masahide Terazima; Seigo Yamauchi; Noboru Hirota; Osamu Kitao; Hiroshi Nakatsuji
- Book ID
- 107942200
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 574 KB
- Volume
- 107
- Category
- Article
- ISSN
- 0301-0104
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๐ SIMILAR VOLUMES
The SAC(symmetrie adapted cluster)/SAC-CI(configuration interaction) mehtod is applied to the ground and low-lying excited states of oxyheme (FeC23N6OzHI6). The ground state (1~) is suitably represented by the Pauling model, Fe(II) (S = 0) + O2(~Ag). The SAC-CI result reproduces well the lower excit
The SAC (symmetry adapted cluster)/SAC-CI method is applied to calculations of the ground and excited states of carboxyheme (Fef24N6On16). The excited states are calculated up to 7.8 eV. The calculated excitation energies and oscillator strengths reproduce well the electronic spectrum. The Q bands a
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