Abstract
Molecular orbital calculations using the all-electron self-consistent-field multiple-scattering Xα method have been performed for Co(CN) 5 OH 3-. The charge distribution of this complex is compared with the Co(CN) 6 3- one. The calculated electronic excitation energies of Co(CN) 5OH 3- lead to a satisfactory interpretation of the optical absorption spectrum. The study of two photo-induced excited states of Co(CN) 5OH 3- yields a detailed description of the electronic rearrangements, with respect to the ground state, and allows to correlate them with the related photochemical behaviour of the complex.
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