Several Molecular Orbital Computations for a Dinuclear Nickel(II) Complex
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概要
- 論文の詳細を見る
The molecular structure of a dinuclear nickel(II) complex was optimized by several computational methods, including ab initio, DFT, and semi-empirical methods. The computed structures were compared with crystallographically obtained structures. All the DFT methods reproduced the crystal structures well, and the B3LYP and LC-BLYP methods were better than the others. None of the semi-empirical methods gave a reasonable structure. All the reasonable structures were obtained by assuming the quintet state, which was consistent with the ferromagnetic exchange interaction.
- 日本コンピュータ化学会の論文
著者
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SAKIYAMA Hiroshi
Department of Material and Biological Chemistry, Faculty of Science, Yamagata University
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SUZUKI Satoshi
Computer-Aided-Chemistry Laboratory
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NISHIDA Yuzo
Department of Material and Biological Chemistry, Faculty of Science, Yamagata University
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OSHIMA Masato
Department of Applied Chemistry, School of Science and Engineering, Waseda University
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