期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 116, 期 40, 页码 9934-9940出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp307887s
关键词
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资金
- MIUR
- University of Salerno
- CINECA under ISCRA initiative [HP10CX7ERO]
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.
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