Excited and ionized states of free base porphin studied by the symmetry adapted cluster-configuration interaction (SAC-CI) method

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Abstract
The SAC(symmetry adapted cluster)/SAC‐CI method is applied to the calculations of the ground, excited, and ionized states of the free base porphin. The electronic spectrum of porphin is well reproduced and new assignments for the B (Soret), N, L, and M bands are proposed. The present result shows that the four‐orbital model is strongly perturbed for the B and N bands by the excitations from the lower 4b1u MO and that the σ electron correlations are important for the description of the excited states. The absorption peaks in the ionization spectrum are assigned and the reorganization effect is found to be large especially for the n and σ electron ionizations.