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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.
The structure of 27 electronic states of the 9 isomers of B2Be2 cluster was optimized by HF / 6-31 Gabinitio method. Then the structure of the two electronic states of the B2Be2 cluster was optimized by the QCISD (T) / 6-311G method The order of stability of the nine isomers is: h> i> g> e> f> c> a> d> b. Through the Walsh diagram, energy gap, bond number parameter Key charge studies reveal the bonding characteristics of B2Be2.