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.
英
美
- 采用密度泛函方法B3LYP和耦合簇方法CCSD分別在6-311+G(d;p)水平上對BH4+、BH4和BH4-的構型進(jìn)行全優(yōu)化;并從量子拓撲學(xué)的角度對各穩定構型進(jìn)行電子密度拓撲分析.