The electronic spectra of porphin, chlorin and their magnesium derivatives have been studied quantum-mechanicallywith the CS INDO CI method. Both the SOPS, and T,-T, one-photon absorption spectra have been analyzed togetherwith the correlation effects. The main result regards the T-T spectrum of porphin. To obtain a correct description of thecomplete spectrum it is necessary to take account of the correlation effects. Gouterman’s model of four orbitals is toosimple to describe the region of the Soret band.
Electronic spectrum of porphyrins. CS INDO CI study / Baraldi, Ivan; A., Carnevali; Ponterini, Glauco; Vanossi, Davide. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 333:(1995), pp. 121-133.
Electronic spectrum of porphyrins. CS INDO CI study
BARALDI, Ivan;PONTERINI, Glauco;VANOSSI, Davide
1995
Abstract
The electronic spectra of porphin, chlorin and their magnesium derivatives have been studied quantum-mechanicallywith the CS INDO CI method. Both the SOPS, and T,-T, one-photon absorption spectra have been analyzed togetherwith the correlation effects. The main result regards the T-T spectrum of porphin. To obtain a correct description of thecomplete spectrum it is necessary to take account of the correlation effects. Gouterman’s model of four orbitals is toosimple to describe the region of the Soret band.
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