溶剂极性对聚硅烷性质影响的理论研究

Theoretical study of the effect of sovlent(THF) on the properties of polysilanes

在密度泛函理论B3LYP/6-311G**水平上,通过自洽反应场(SCRF)系统研究了溶剂的极性对聚硅烷Si6H14基态分子结构、Natural电荷分布及能量性质的影响,发现溶剂效应对聚硅烷Si6H14几何结构影响不大,而Natural电荷分布、能量有不同程度的变化.

The density functional theory B3LYP/6-311G^＊＊ was employed to study the influence of solvent（THF） on the geometrical conformations, natural electronic distributions and energy properties of polysilances（Si6H14 ）. The calculated results indicated that the influence of solvent is of little on geometry of Si6H14, but some changes for natural electronic distributions and energy gap can be observed.