| Ni2B分子结构及成键特性的abinitio计算研究 |
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| 引用本文： | 方志刚,王娟.Ni2B分子结构及成键特性的abinitio计算研究[J].辽宁大学学报(自然科学版),1998,25(1):17-21. |
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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(方志刚)，鞍山钢铁学院分析测试中心(王娟) |
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| 摘 要： | 本文用ＤＦＴ方法对Ｎｉ２Ｂ分子双重态和四重态两种多重度进行高水平的ａｂｉｎｉｔｉｏ计算，结果发现Ｂ以ｓｐ，ｓｐ＾２两种杂化方式同Ｎｉ成键，并且Ｂ带有相反的电荷；体系存在多个区域极小点。
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| 关 键 词： | 硼化镍 分子结构 成键 从头算 |
Ab Initio Study of Ni 2B Molecular Structure and Bonding Character |
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| Fang Zhigang,Wang Juan.Ab Initio Study of Ni 2B Molecular Structure and Bonding Character[J].Journal of Liaoning University(Natural Sciences Edition),1998,25(1):17-21. |
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| Authors: | Fang Zhigang Wang Juan |
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| Institution: | Fang Zhigang Wang Juan Department of Applied Chemistry Center for Analysis and Testing Anshan Iron and Steel Institute,Anshan 114002 |
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| Abstract: | Ab initio calculations at high level were performed for the series of Ni 2B with doublet state and quartet state. It was found that B combines with Ni in term of two different hybrid forms, sp, sp 2, and B with opposite charge; Ni 2B system exists several local minimum points. |
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| Keywords: | ab initio Density Function Theory Doublet state Quartet state Vibrational frequency Bond order Charge |
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