@article{a05a518e8c3d467fbea334b4eb76944f,
title = "Jahn-Teller effect of the 2e2g level of chemisorbed benzene",
abstract = "It is shown that the characteristic double-peak structure of the 2e2g band in the photoelectron spectra of C6H6 and C6D6 chemisorbed on metal surfaces arises from a fairly strong intramolecular multi-mode dynamical Jahn-Teller effect. An ab initio treatment of the multi-mode Jahn-Teller effect in the isolated 2e2g hole state of free benzene yields, after suitable broadening, a quantitative description of the band shape observed in the photoelectron spectra. In gas-phase benzene, the strong Jahn-Teller activity of the 2e2g hole is concealed by its overlapping and strong pseudo-Jahn-Teller coupling with the adjacent 1a2u hole state.",
author = "J. Eiding and W. Domcke and W. Huber and Steinr{\"u}ck, {H. P.}",
note = "Funding Information: We thank Professor Wolfgang von Niessen (Braunschweigf)o r performingt he ab initio electronic-structurcea lculationas nd Dr. Horst Kiippel (Heidelberg)a nd Dr. Rudolf Schneider( Munich) for help with the vibronic-couplincgo mputations, whichh aveb eenp erformedo n theC rayY -MP of the Leibnitz-R~chenzentrduemrB ayerischeAnk ademie derW issenschafteWne. a lsot hankP rofessoDr ietrich Menzelf or stimulatindgi scussionasn dD r. Wilfried Wurth for critical readingo f the manuscriptT. his work has been supportedb y the DeutscheF or-schungsgemeinschtahfetF , ondsd erC hemischeInn - dustriea ndby the GermanB undesministeriufmur Forschungu nd TechnologieB, MFT, throughG rant 05 466C AB.",
year = "1991",
month = may,
day = "10",
doi = "10.1016/0009-2614(91)87129-Y",
language = "English",
volume = "180",
pages = "133--138",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier B.V.",
number = "1-2",
}