Published by the American Physical Society through the American Institute of Physics
Physical Review B, Condensed Matter and Materials Physics vol:82 issue:24
The vibronic coupling constants of C60− are derived from the photoelectron spectrum measured by Wanget al. [J. Chem. Phys. 123, 051106 (2005)] at low temperature with high resolutions. We find that the couplings of the Jahn-Teller modes of C60− are weaker than the couplings reported by Gunnarsson et al. [Phys. Rev. Lett. 74, 1875 (1995)]. The total stabilization energy after hg and ag modes is reduced with respect to the previous derivation of Gunnarsson et al. by 30%. The computed vibronic coupling constants using density-functional theory 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.