Electronic configuration analysis of molecular deformations.
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概要
- 論文の詳細を見る
A procedure is described which enables to trace the variations of electronic configuration of molecular systems undergoing structural deformation. The mapping operator proposed by Trindle is used to derive a reference set of molecular orbitals which is suitable to the analysis of the wave functions for deformed molecules. The method has been applied to the twisting of ethylene as well as the electrocyclic reactions of butadiene. The results corroborate Bader's symmetry requirement for the electronic excitations accompanying nuclear displacements.
- 公益社団法人 日本化学会の論文
著者
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Okada Takashi
Department Of Cardiology Kyoto First Red Cross Hospital
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Nagase Shigeru
Department Of Chemistry Faculty Of Education Yokohama National University
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Yamaguchi Kizashi
Department Of Chemistry Faculty Of Engineering Science Osaka University
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YAMAGUCHI Kizashi
Department of Chemistry, Faculty of Engineering Science, Osaka University
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Nagase Shigeru
Department of Chemistry, Faculty of Engineering Science, Osaka University
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Fueno Takayuki
Department of Chemistry, Faculty of Engineering Science, Osaka University
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