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

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  • Natsume Yuhei
    Department of Physics, Faculty of Science, University of Tokyo

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The observed features of 2030 Å absorption band (1A1g→1B1u) 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 1B1u band in observed spectrum reported by Hammond et al. {Discussions Faraday Soc. 9 (1950) 50} is ascribed to the large admixture of 1E1u state in 1B1u state through the nuclear vibration of e2g mode. Furthermore it is clarified that the observed fine structure in 1B1u 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 e2g mode. The agreement between observed spectra and the calculated spectrum is satisfactory.

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