Self-Consistent HMO Theory for the Excited State of Conjugated Molecules : Molecular Geometry, Molecular Vibration and Optical Spectra
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概要
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The self-consistent HMO theory is applied to the excited state of conjugatedmolecules with a small modification of an electron-electron correlation term.The calculated wavelengths of the fluorescence are considerably in good agreementwith the experimental values except for some carotenoids. It is found that theStokes shift is almost constant among aromatic molecules and among carotenoids.The origin of this property is qualitatively discussed. A simple method for the calculation of optical spectral curves of large con-jugated molecules is proposed. Applying it to all-trans /?-carotene, we find thatthe calculated absorption curves are in good agreement with the experimentaldata and are appreciably different from mirror images of the calculated fluores-cence curves. The vibrational frequencies and the normal coordinates of themolecular vibration are considerably different between the ground and the excitedstates in many modes.
- 社団法人日本物理学会の論文
- 1977-04-15
著者
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Kakitani Toshiaki
Department Of Physics Faculty Of Science Nagoya University
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KAKITANI Hiroko
Department of Physics,Nagoya University
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Kakitani Hiroko
Department Of Physics Faculty Of Science Nagoya University
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Kakitani Toshiaki
Department Of Engineering Science Osaka University
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