Jahn-Teller effect of the 2e2g level of chemisorbed benzene

J. Eiding, W. Domcke, W. Huber, H. P. Steinrück

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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.

Original languageEnglish
Pages (from-to)133-138
Number of pages6
JournalChemical Physics Letters
Issue number1-2
StatePublished - 10 May 1991


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