title: Generating function approach to the calculation of spectral band shapes of free-base chlorin including Duschinsky and Herzberg-Teller effects.
abstract: A generating function approach to the calculation of spectral band shapes including Duschinsky and Herzberg-Teller effects is proposed and applied to the computation of the free-base chlorin Q absorption bands, using molecular geometries and normal vibrations obtained by density functional theory computations. The results clearly show that non-Condon effects can significantly affect the relative intensities of the weakest Q(y) and, to a lesser extent, Q(x) bands. The proposed approach is extremely powerful and can be used in the cases where the molecular size makes the direct calculation of Franck-Condon integrals by recurrence formulas prohibitive.
authors.affiliation: Dipartimento di Scienze Agrarie, Forestali e Alimentari, Università di Torino, I-10095 Grugliasco (TO), Italy. raffaele.borrelli@unito.it
authors.forename: Raffaele
authors.initials: R
authors.lastname: Borrelli
authors.forename: Amedeo
authors.initials: A
authors.lastname: Capobianco
authors.forename: Andrea
authors.initials: A
authors.lastname: Peluso
mesh_terms: D011166:Porphyrins / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D011166:Porphyrins; C006969:chlorin