Dynamical Aspect of Vibration-Induced Transition in Optical Spectra of Localized Electrons. II. Analysis of UV-Spectrum of Benzene Molecule

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The observed features of 2030 Å absorption band (¹A_1g→¹B_1u) of a benzene molecule are analyzed on the basis of the dynamical theory of vibration-induced transition developed in the preceding paper (I. Theory). The anomalously strong intensity of ¹B_1u band in observed spectrum reported by Hammond et al. {Discussions Faraday Soc. 9 (1950) 50} is ascribed to the large admixture of ¹E_1u state in ¹B_1u state through the nuclear vibration of e_2g mode. Furthermore it is clarified that the observed fine structure in ¹B_1u band obtained by Brillante et al. {Molecular Phys. 25 (1973) 1263} is due to the vibronic structure corresponding to the emission of multi-phonons of e_2g mode. The agreement between observed spectra and the calculated spectrum is satisfactory.