物理化学学报 >> 1997, Vol. 13 >> Issue (12): 1065-1071.doi: 10.3866/PKU.WHXB19971203

研究论文 上一篇    下一篇

B2Be2簇的结构与成键性质的研究

许小红,武海顺,张聪杰,周伟良   

  1. 山西师范大学化学系，临汾 041004|华东师范大学化学系，上海 200062
  • 收稿日期:1997-03-11 修回日期:1997-04-28 发布日期:1997-12-15
  • 通讯作者: 武海顺

Structure and Bonding Properties of B2Be2 Cluster

Xu Xiao-Hong,Wu Hai-Shun,Zhang Cong-Jie,Zhou Wei-Liang   

  1. Department of Chemistry,Shangxi Normal University,Linfen 041004|Department of Chemistry,East Normal University,Shanghai 200062
  • Received:1997-03-11 Revised:1997-04-28 Published:1997-12-15
  • Contact: Wu Hai-Shun

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摘要：

用HF／6-31G* ab initio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.

关键词: 铍硼化物, 结构, 成键, 从头算

Abstract:

By using ab initio method, we have optimized 27 geometric 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 means of bond number parameter(BNP), Walsh diagram, energy gap and bond charges, we also revealed bonding properties.

Key words: Beryllium Borides, Structure, Bonding properties, Ab initio