| B2Be2簇的结构与成键性质的研究 |
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| 引用本文： | 许小红,武海顺,张聪杰,周伟良.B2Be2簇的结构与成键性质的研究[J].物理化学学报,1997,13(12):1065-1071. |
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| 作者姓名： | 许小红 武海顺 张聪杰 周伟良 |
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| 作者单位： | Department of Chemistry,Shangxi Normal University,Linfen 041004,Department of Chemistry,East Normal University,Shanghai 200062 |
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| 基金项目： | 山西省青年科学基金，中科院计算化学开放实验室资助 |
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| 摘 要： | 用HF／6-31Gabinitio法对B2Be2簇9种异构体27个电子态的结构进行了全构型优化,再用大基组二次组态相互作用QCISD（T）／6-311G方法进行单点计算，9种异构体的稳定性顺序是：h＞i＞g＞e＞f＞c＞a＞d＞b.通过结构转变中的Walsh图、能量间隙、键数参数（BNP）和键电荷的研究，揭示了B2Be2的成键特征.
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| 关 键 词： | 铍硼化物 结构 成键 从头算 |
| 收稿时间： | 1997-03-11 |
| 修稿时间： | 1997-04-28 |
Structure and Bonding Properties of B_2Be_2 Cluster |
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| Xu Xiaohong, Wu Haishun, Zhang Congiie.Structure and Bonding Properties of B_2Be_2 Cluster[J].Acta Physico-Chimica Sinica,1997,13(12):1065-1071. |
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| Authors: | Xu Xiaohong Wu Haishun Zhang Congiie |
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| Institution: | Department of Chemistry,Shangxi Normal University,Linfen 041004|Department of Chemistry,East Normal University,Shanghai 200062 |
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| Abstract: | By using ab initio method, we have optimized 27 geolnetric configurations of the 10 valence-electron diberyllium diboride(B2Be2). A singlet tetranhedral like structure h is the most stable one at HF and QCISD(T)/6-311G** level. The stability order of 9 isomers is h>i>g>e>f>c>a>d>b. Further, by rneans of bond number parameter(BNP), Walsh diagram,energy gap and bond charges, we also revealed bonding properties. |
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| Keywords: | Beryllium Borides Structure Bonding properties Ab initio |
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