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A theoretical study on Cu2n±(n=0,1,2) using density functional method (B3LYP/LANL2DZ) shows that Cu2, Cu+2,Cu-2,Cu2-2 are stable . Electronic ground states are 1Σg+(Cu2),2Σg(Cu+2),2Σu(Cu-2)and 1Σg(Cu22-)and their force constants and spectroscopic data have been worked out .The potential energy curves of Cu-2 and Cu2-2 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 Cu2n±(n=0,1,2) are discussed.
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电荷对Cu2n±(n=0,1,2)分子离子的势能函数和能级的影响
- 刊出日期: 2004-01-15
English Abstract
The effects of charge on the potential energy function and energy levels for Cu2n±(n=0,1,2)
- Published Online:
15 January 2004
Abstract: A theoretical study on Cu2n±(n=0,1,2) using density functional method (B3LYP/LANL2DZ) shows that Cu2, Cu+2,Cu-2,Cu2-2 are stable . Electronic ground states are 1Σg+(Cu2),2Σg(Cu+2),2Σu(Cu-2)and 1Σg(Cu22-)and their force constants and spectroscopic data have been worked out .The potential energy curves of Cu-2 and Cu2-2 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 Cu2n±(n=0,1,2) are discussed.