电荷对Cu2n±(n=0,1,2)分子离子的势能函数和能级的影响

用密度泛函B3LYP /LANL2DZ方法对Cu₂^n±(n=0,1,2)分子离子进行理论研究.结果表明：Cu₂，Cu⁺₂，Cu^-₂，Cu₂^2-能稳定存在，基电子状态分别是：¹Σg^＋（Cu₂），²Σg（Cu_{2关键词： 分子离子 密度泛函 势能函数 能级}

The effects of charge on the potential energy function and energy levels for Cu2n±(n=0,1,2)

A theoretical study on Cu₂^n±(n=0,1,2) using density functional method (B3LYP/LANL2DZ) shows that Cu₂, Cu⁺₂,Cu^-₂,Cu^2-₂ are stable . Electronic ground states are ¹Σg^＋（Cu₂），²Σg（Cu^＋₂），²Σu（Cu^-₂）and ¹Σg（Cu₂^2-）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 Cu²⁺₂ is unstable. At the same time, the effect of charge on the potential energy function and energy levels for Cu₂^n±(n=0,1,2) are discussed.