Vibronic activity in the fluorescence and absorption spectrum of pyrene |
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| Affiliation: | 1. Institute of Physics, University of Brasília, 70.919-970 Brasília, Brazil;2. Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden;3. Swedish e-Science Research Centre (SeRC), Linköping University, SE-581 83 Linköping, Sweden;1. State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China;2. Changzhou Institute of Advanced Materials, Beijing University of Chemical Technology, Changzhou 213164, Jiangsu, China |
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| Abstract: | The vibronic coupling terms responsible for the intensity of the b3g modes in the absorption and emission spectra of pyrene and pyrene-d10 have been calculated taking into account both the Herzberg-Teller (HT) mechanism and the Born-Op-penheimer (BO) breakdown mechanism. The calculations have been carried out in the orbital-following scheme, implemented by the INDO/S Hamiltonian. The results, reproducing the main spectral features, such as the large difference observed in the intensity patterns of the two spectra, are discussed in terms of interference between HT and BO mechanisms, isotopic redistribution and the Duschinsky effect. |
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