New scale of the ionic character of the chemical bond using multiconfiguration SCF wave functions.
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概要
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Two-configuration SCF wave functions constructed with multiconfiguration SCF localized-orbitals are obtained for several molecules, cations, and anions. The weights of the valence-bond resonance-structures are obtained from the wave functions for these molecules and molecular ions. A new formula of the ionic character of a chemical bond is proposed using these weights. For these neutral molecules, the values calculated from this formula are consistent with Pauling's scale of the ionic character. The present formula is shown to be applicable even for molecular ions.
- 公益社団法人 日本化学会の論文
著者
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Ishida Kazuhiro
Department Of Biological Sciences Graduate School Of Bioscience And Biotechnology Tokyo Institute Of
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Yonezawa Teijiro
Department of Fuel Chemistry Faculty of Engineering Kyoto University
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Ishida Kazuhiro
Department of Chemistry, Faculty of Science, Science University of Tokyo
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Kadowaki Shuichi
Department of Chemistry, Faculty of Science, Science University of Tokyo
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