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.

10 pages, 3 figures

References in corpus (1)

• Dynamic Jahn-Teller effect in electron transport through single C60 molecules

Cited by in corpus (4)

• Exploring approximations to the GW self-energy ionic gradients
• Dynamical Jahn--Teller effect and antiferromagnetism in Cs${}_3$C${}_{60}$
• Dynamical Jahn--Teller instability in metallic fullerides
• Jahn-Teller effect in cubic fullerides A${}_3$C${}_{60}$