On the Valence Theory of the Methyl Radical
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概要
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The electronic structure of the ground state of CH<SUB>3</SUB> is investigated by the Heitler-London-Slater-Pauling method extended by Voge and Kotani and Siga. The wave functions are constructed without assuming the electron pair bond and taking (2<I>s</I>)<SUP>2</SUP>(2<I>p</I>)<SUP>2</SUP>, (2<I>s</I>)(2<I>p</I>)<SUP>3</SUP> and (2<I>p</I>)<SUP>4</SUP> configurations of the carbon atom into account. Assuming a pyramidal model for this radical, seventeen <SUP>2</SUP><I>A</I><SUB>1</SUB> states are obtained. The energy matrix for these states is computed by means of the representation matrices of the symmetric group. Solving the secular equation thus obtained for various values of the apex angle, the most stable configuration is found to be slightly nonplanar. The electron pair bond approximation is shown to be fairly good in the cases when ∠HCH=120° and 109.5° (<I>sp</I><SUP>2</SUP> and <I>sp</I><SUP>3</SUP> hybridization), but it becomes very poor for ∠HCH=90° (pure <I>p</I> bond).
- 社団法人 日本物理学会の論文
著者
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ITOH Takashi
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University
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Ohno Kimio
Department Of Chemistry Faculty Of Science Hokkaido University
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Kotani Masao
Department Of Physics Faculty Of Science University Of Tokyo
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Itoh Takashi
Department of Physics, Faculty of Science, University of Tokyo, Tokyo, Japan
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