Several Molecular Orbital Computations for a Dinuclear Nickel(II) Complex
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- SAKIYAMA Hiroshi
- Department of Material and Biological Chemistry, Faculty of Science, Yamagata University
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- OSHIMA Masato
- Department of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic 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
Bibliographic Information
- Other Title
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- Several molecular orbital computations for a dinuclear nickel(2) complex
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Abstract
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.
Journal
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 8 (2), 87-92, 2009
Society of Computer Chemistry, Japan
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Keywords
Details 詳細情報について
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- CRID
- 1390282680156262528
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- NII Article ID
- 10028164447
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- NII Book ID
- AA11657986
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- ISSN
- 13473824
- 13471767
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- NDL BIB ID
- 10561456
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed