The vibronic pattern of the resonance Raman spectrum of cyclobutene is simulated by ab initio molecular orbital and by density functional theory calculations. Both Franck–Condon and Herzberg–Teller contributions are included in the analysis of the spectrum. The results suggest an initial dynamics of cyclobutene in the S1 excited state in which the molecule attempts a cis–trans isomerization of the ethylene moiety.
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Negri et al. (1995) studied this question.
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