Abstract
A theoretical treatment of coupling between Jahn—Teller modes is given which includes both linear and quadratic Jahn—Teller coupling. Effects of two and three mode interactions on the B̃ 2A″ 2 → X̃ 2E″ transition of the sym-trifluorobenzene ions are studied, within the linear coupling approximation, for modes 6, 7, 8 and 9. Quadratic coupling effects are considered in a companion paper (part V). The results show that discrepancies previously noted between observed relative band intensities and those calculated on the basis of single Jahn—Teller modes cannot be accounted for by multimode interactions or by Fermi resonance effects operating in conjunction with Jahn—Teller effects. Jahn—Teller combination bands are shown to have several components, the most intense of which are assigned. Particular attention is paid to various possible assignments of the 8 0,0 1, 1 2 and 6 0,0 3, 1 2 vibronic transitions in the light of the multimode interaction analyses.
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