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Ab initio investigation of the multimode dynamical Jahn-Teller effect in the X̃ 2E1g state of the benzene cation

✍ Scribed by J. Eiding; R. Schneider; W. Domcke; H. Köppel; W. von Niessen

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
633 KB
Volume
177
Category
Article
ISSN
0009-2614

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✦ Synopsis

Linear lahn-Teller coupling parameten for the %! *El, state of C& and C6D: have been determined using beyond-Hartree-Fock ab initio methods. The vibmnic 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 bandshape is in excellent agreement with the best-available photoelectron spectrum. The calculations reveal that the comparatively strong Jahn-Teller activity of the mode vg is hidden in the vibronic spectrum as a consequence of strong mode mixing with lowerfrequency modes.

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