| NiB4分子结构特性及成键特性的DFT计算研究 |
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| 引用本文： | 方志刚,王娟. NiB4分子结构特性及成键特性的DFT计算研究[J]. 鞍山科技大学学报, 1999, 22(2): 68-71 |
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| 作者姓名： | 方志刚 王娟 |
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| 作者单位： | 鞍山钢铁学院,应用化学系,辽宁,鞍山,114002,鞍山钢铁学院,分析测试中心,辽宁,鞍山,114002 |
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| 摘 要： | 用DFT方法对NiB4单重态和三重态两种多重度的各种可能构型进行计算,结果表明B原子之间存在较强的相互作用,对NiB4分子的稳定性有很大贡献.
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| 关 键 词： | NiB4 分子结构 键长 电荷 |
| 文章编号： | 1000.1654(1999)02.0068.04 |
| 修稿时间： | 1997-09-16 |
DFT Study of NiB4 Molecular Structure and Bonding Character |
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| FANG Zhi-gang,WANG Juan. DFT Study of NiB4 Molecular Structure and Bonding Character[J]. Journal of Anshan University of Science and Technology, 1999, 22(2): 68-71 |
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| Authors: | FANG Zhi-gang WANG Juan |
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| Abstract: | DFT calculations at high level were performed for various kinds of possible configurations of NiB4 molecule with single state and triple state.It was found that there is very strong interaction among B atoms,which has a great contribution to stability for NiB4 molecule. |
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| Keywords: | NiB4 molecular structure bond length charge |
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