Abstract
It is shown that the characteristic double-peak structure of the 2e 2g band in the photoelectron spectra of C 6H 6 and C 6D 6 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 2e 2g 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 2e 2g hole is concealed by its overlapping and strong pseudo-Jahn—Teller coupling with the adjacent 1a 2u hole state.
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