Vibronic coupling in C${}_{60}^{-}$ anion revisited: Precise derivations from photoelectron spectra and DFT calculations

Abstract

The vibronic coupling constants of C${}_{60}^{-}$ are derived from the photoelectron spectrum measured by Wang {\it et al}. [X. B. Wang, H. K. Woo, and L. S. Wang, J. Chem. Phys., {\bf 123}, 051106 (2005).] at low temperature with high-resolutions. We find that the couplings of the Jahn-Teller modes of C${}_{60}^{-}$ are weaker than the couplings reported by Gunnarsson {\it et al}. [O. Gunnarsson, H. Handschuh, P. S. Bechthold, B. Kessler, G. Gantef{ö}r, and W. Eberhardt, Phys. Rev. Lett., {\bf 74}, 1875 (1995).]. The total stabilization energy after $h_g$ and $a_g$ modes is reduced with respect to the previous derivation of Gunnarsson {\it et al}. by 30 \%. The computed vibronic coupling constants using DFT with B3LYP functional agree well with the new experimental constants, so the discrepancy between theory and experiment persistent in the previous studies is basically solved.

arXiv comment10 pages, 3 figures

References in corpus (4)

• Electron--Vibron Interactions and Berry Phases in Charged Buckminsterfullerene: Part I
• Electron-vibration coupling constants in positively charged fullerene
• Dynamic Jahn-Teller effect in electron transport through single C60 molecules
• Electron-Phonon Coupling in Charged Buckminsterfullerene

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• Orbital disproportionation of electronic density - a universal feature of alkali-doped fullerides
• Dynamical Jahn-Teller effect of fullerene anions
• Dynamical Jahn--Teller instability in metallic fullerides
• Quadratic Jahn-Teller effect of fullerene anions
• Critical Reinvestigation on Vibronic Couplings in Picene from View of Vibronic Coupling Density Analysis
• Optical lineshapes for orbital singlet to doublet transitions in a dynamical Jahn-Teller system: the NiV${}^{-}$ center in diamond
• Observation of molecular dipole excitations by attosecond self-streaking
• Manifestation of vibronic dynamics in infrared spectra of Mott insulating fullerides
• Dynamic Jahn-Teller Phenomena in Heavy Transition Metal Compounds
• Jahn-Teller effect in cubic fullerides A${}_3$C${}_{60}$
• Dynamical Jahn-Teller effect in the first excited C${}_{60}^{-}$
• First principles study of the vibronic coupling in positively charged C${}_{60}^{+}$