Critical Reinvestigation on Vibronic Couplings in Picene from View of Vibronic Coupling Density Analysis

Details Critical Reinvestigation on Vibronic Couplings in Picene from View of Vibronic Coupling Density Analysis Critical Reinvestigation on Vibronic Couplings in Picene from View of Vibronic Coupling Density Analysis

2012-03-09

arxiv.org/abs/1203.2013v1

Physics

Chemical Physics

11 pages, 5 figures, and 1 table

Scientific paper

Vibronic coupling constants in the monoanionic, trianionic, and excited states of picene are evaluated from the total energy gradients using the density functional theory. Employing the calculated vibronic coupling constants in the excited state of the neutral molecule, electron energy loss spectrum (EELS) is simulated to be compared with the experimental spectrum. The calculated vibronic coupling constants are analyzed in terms of the vibronic coupling density which enables us to analyze vibronic couplings based on the relation between the electronic and vibrational structures. The vibronic coupling constants reported by Kato et al. [J. Chem. Phys. 116, 3420 (2002) and Phys. Rev. Lett. 107, 077001 (2011)] are critically discussed based on the vibronic coupling density analysis.

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