电荷对Cu_2^(n±)(n=0,1,2)分子离子的势能函数和能级的影响

The effects of charge on the potential energy function and energy levels for Cu_2 ^(n±) (n =0,1,2)

用密度泛函B3LYP LANL2DZ方法对Cu2n±(n =0 ,1,2 )分子离子进行理论研究 .结果表明 :Cu2 ,Cu+2 ,Cu-2 ,Cu22 - 能稳定存在 ,基电子状态分别是 :1 Σg+ (Cu2 ) ,2 Σg(Cu2+ ) ,2 Σu(Cu-2 ) ,1 Σg(Cu22 - ) ,Cu-2 和Cu22 - 的势能函数呈明显的‘火山态’型 .导出了相应的分子离子的解析势能函数、光谱数据和力常数 ,而Cu22 + 不能稳定存在 ;同时讨论了电荷对势能函数和能级的影响 .

A theoretical study on Cu 2 n± (n =0,1,2) using density functional method (B3LYP/LANL2DZ) shows that Cu 2, Cu + 2,Cu - 2,Cu 2- 2 are stable . Electronic ground states are 1Σg +(Cu 2), 2Σg(Cu + 2), 2Σu(Cu - 2)and 1 Σg(Cu 2 2- )and their force constants and spectroscopic data have been worked out .The potential energy curves of Cu - 2 and Cu 2- 2 have both minimum and maximum, which are the so-called“energy trapped”molecules,while Cu 2+ 2 is unstable. At the same time, the effect of charge on the potential energy function and energy levels for Cu 2 n± (n =0,1,2) are discussed.