Open AccessThe effects of charge on the potential energy function and energy levels for Cu2n±(n=0,1,2)
Author(s) -
毛华平,
王红艳,
唐永建,
朱正和,
郑少涛
Publication year - 2004
Publication title -
wuli xuebao
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.