The effect of .SIGMA.-.PI. interaction on the electronic structure of molecules in the excited states. II. Oscillator strength.
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概要
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The effect of Σ-Π interaction on the oscillator strength of π-π<SUP>*</SUP> transition has been investigated in terms of the configuration interaction method considering all singly excited configurations. It has been found that the transition moment associated with π-π<SUP>*</SUP> excitation is modified by σ-electrons. The correction term of the transition moment resulting from the Σ-Π interaction can be expressed by the bond index matrix. The present theory has been applied to the calculation of the oscillator strength of benzene and naphthalene derivatives. Agreement between the calculated values and experimental data is satisfactory. The effect of Σ-Π interaction on the transition moment has been demonstrated pictorially.
- 公益社団法人 日本化学会の論文
著者
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Kitaura Kazuo
Department Of Chemistry College Of Integrated Arts And Science Osaka Prefecture University
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NISHIMOTO Kichisuke
Department of Chemistry, Faculty of Science, Osaka City University
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Nishimoto Kichisuke
Department of Chemistry Faculty of Science Osaka City University
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Maki Izumi
Department of Chemistry, Faculty of Science, Hokkaido University
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Maki Izumi
Department of Chemistry, Faculty of Science, Osaka City University
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