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

Abstract

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.

11 pages, 5 figures, and 1 table

References in corpus (9)

• Electronic Correlation effects in superconducting picene from ab-initio calculations
• Vibrational spectrum and electron-phonon coupling of doped solid picene from first principles
• Density functional calculations of the electronic structure and magnetic properties of the hydrocarbon K3picene superconductor near the metal-insulator transition
• First-principles structural optimization and electronic structure of the superconductor picene for various potassium doping levels
• Electronic properties of molecular solids: the peculiar case of solid Picene
• Vibronic coupling in C${}_{60}^{-}$ anion revisited: Precise derivations from photoelectron spectra and DFT calculations
• Electronic structure of pristine and K-doped solid picene: Non-rigid-band change and its implication for electron-intramolecular-vibration interaction
• Exciton character in picene molecular solids
• Dynamic response and electronic structure of potassium doped picene investigated by electron energy-loss spectroscopy

Cited by in corpus (3)

• A combined experimental and computational study of the pressure dependence of the vibrational spectrum of solid picene C_22H_14
• Vibrational spectrum of solid picene (C_22H_14)
• First principles study of the vibronic coupling in positively charged C${}_{60}^{+}$