The effective .PI.-electron Hamiltonian for the excited state. The effect of .SIGMA.-.PI. interaction.
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概要
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The effective π-electron Hamiltonian for the excited molecule has been derived from the singly excited configuration interaction method (SECI) considering Σ-Π interaction. In this paper, the zero-differential overlap (ZDO) approximation has been employed. Then, in SECI scheme, π-π<SUP>*</SUP> and σ-σ<SUP>*</SUP> configurations interact through the exchange type MO-integrals over π- and σ-MO's. As the result, only the excited singlet states are modified by Σ-Π interaction. So that the triplet states remain unchanged by this type of interaction.<BR>When the ZDO approximation is employed, the effective electron interaction over AO's, \tildeγ<SUB>μν</SUB>, can be derived. It is found that \tildeγ<SUB>μν</SUB>'s are represented approximately in terms of topological matrix, so named 'bond index matrix'.
- 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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Maki Izumi
Department of Chemistry, Faculty of Science, Hokkaido University
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