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

Mao Hua-Ping | Zendy; Hongyan Wang | Zendy; Yongjian Tang | Zendy; Zhu Zheng-He | Zendy; Zheng Sao-Tao | Zendy

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

Author(s) -

Mao Hua-Ping,

Hongyan Wang,

Yongjian Tang,

Zhu Zheng-He,

Zheng Sao-Tao

Publication year - 2004

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.53.37

Subject(s) - potential energy , charge (physics) , energy (signal processing) , atomic physics , molecule , function (biology) , charge density , density functional theory , force constant , physics , materials science , quantum mechanics , evolutionary biology , biology

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 1ΣgCu22ΣgCu22ΣuCu-2and 1ΣgCu22-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”moleculeswhile 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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