The structures of BH+4, BH4, and BH-4 were optimized at the level of B3LYP/6-311+G(d,p) and CCSD/6-311+G(d,p). The topological analyses of electronic density for chemical bonds of the neutral and charged BH4 were performed.

• 采用密度泛函方法B3LYP和耦合簇方法CCSD分别在6-311+G(d；p)水平上对BH4+、BH4和BH4-的构型进行全优化；并从量子拓扑学的角度对各稳定构型进行电子密度拓扑分析.