An MO-theoretical Interpretation of the Nature of Chemical Reactions III. Bond Interchange
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概要
- 論文の詳細を見る
The wave functions of a system composed of two mutually-interacting molecules have been expressed in terms of configuration interaction wave functions. The electron configurations have been taken into account with respect to the states of adiabatic interaction, delocalization interaction, and polarization interaction. The electron populations in all of these states have been obtained separately. It has been demonstrated that the adiabatic interaction between two closed-shell molecules can not be the origin of the bond interchange in chemical reactions. The inclusion of charge-transferred states has been shown to be of great importance in explaining the formation of new bonds and the weakening of old bonds in the case of chemical interaction between two molecules. On the basis of the results of numerical calculations on some typical reaction models, the important role of the orbital overlapping interaction of the highest occupied molecular orbital and the lowest unoccupied molecular orbital has been pointed out.
- 公益社団法人 日本化学会の論文
著者
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Fukui Kenichi
Faculty of Engineeering Kyoto University
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Fujimoto Hiroshi
Faculty of Engineering, Kyoto University
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Yamabe Shinichi
Faculty of Engineering, Kyoto University
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