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Ground and excited states of carboxyheme: a SAC/SAC-CI study

✍ Scribed by H. Nakatsuji; Y. Tokita; J. Hasegawa; M. Hada

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 545 KB
Volume: 256
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00386-7

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✦ Synopsis

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 are explained by the excitations within Gouterman's 4 orbitals. The B, N, L and M bands are explained by the excitations within '6 orbitals', in which the lower porphyrin rr orbitals, 44a' and 45a', are added to the 4 orbitals. The B band shoulder in the higher energy side has a d, or-d*, cr *, CO * nature. The states higher than the M band are characterized by the d-~r * and ~r-d* states; therefore, the intensities are predicted to be small.

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