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.
333
121
133
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.
Baraldi, Ivan; A., Carnevali; Ponterini, Glauco; Vanossi, Davide
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/622935
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