Contribution of d Orbitals in SiH SiH<SUB>2</SUB>, SiH<SUB>3</SUB>, and SiH<SUB>4</SUB>
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概要
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Semi-empirical calculations have been carried out for SiH<I><SUB>n</SUB></I> (<I>n</I>=1, 2, 3, and 4) adopting the electron pair bond approximation using hybrid orbitals with d orbitals of Si determined by minimizing the energy of each ground state. The results are satisfactory as a whole for explaining the experimental data of these molecules. The contribution of d orbitals obtained is not very large, but it is important in discussing the energy levels and molecular structures of some low-lying electronic states. It is also shown that the maximum overlap method is not always adequate in determining hybrid orbitals including d orbitals.
- 公益社団法人 日本化学会の論文
著者
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Higuchi Jiro
Department Of Applied Chemistry Faculty Of Engineering Yokohama National University
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Tokue Ikuo
Department Of Chemistry Faculty Of Science Niigata University
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Kumamoto Toshio
Department of Chemistry, Faculty of Engineering, Yokohama National University
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Tokue Ikuo
Department of Chemistry, Faculty of Engineering, Yokohama National University
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Kubota Shozo
Department of Chemistry, Faculty of Engineering, Yokohama National University
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