TY - JOUR
T1 - Jahn-Teller effect of the 2e2g level of chemisorbed benzene
AU - Eiding, J.
AU - Domcke, W.
AU - Huber, W.
AU - Steinrück, H. P.
N1 - 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.
PY - 1991/5/10
Y1 - 1991/5/10
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0001136157&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(91)87129-Y
DO - 10.1016/0009-2614(91)87129-Y
M3 - Article
AN - SCOPUS:0001136157
SN - 0009-2614
VL - 180
SP - 133
EP - 138
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -