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Title: Vibronic coupling in C60 − anion revisited: Derivations from photoelectron spectra and DFT calculations
Authors: Iwahara, Naoya ×
Sato, Tohru
Tanaka, Kazuyoshi
Chibotaru, Liviu #
Issue Date: 9-Dec-2010
Publisher: Published by the American Physical Society through the American Institute of Physics
Series Title: Physical Review B, Condensed Matter and Materials Physics vol:82 issue:24
Article number: 245409
Abstract: 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.
URI: 
ISSN: 1098-0121
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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