Abstract
Linear-Jahn-Teller coupling parameters for the X̃ 2E 1g state of C 6H + 6 have been determined using beyond-Hartree-Fock ab initio methods. The vibronic structure of the first band of the photoelectron spectrum of benzene has been computed including up to three nonseparable Jahn—Teller-active modes and the totally symmetric C—C stretch mode. The calculated band-shape is in excellent agreement with the best-available photoelectron spectrum. The calculations reveal that the comparatively strong Jahn—Teller activity of model v 8 is hidden in the vibronic spectrum as a consequence of strong mode mixing with lower-frequency modes.
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