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- W2073621931 abstract "Self-consistent-field calculations followed by configuration interaction have been performed for several low-lying bound states of CuO belonging to the Cu+ (3d10) O− (2p5) and Cu+ (3d9 4s) O− (2p5) ionic structures. Another ionic structure, 3dCu+9 σ∗2 2pπO−4, with a doubly occupied σ∗ orbital forming a bond between 4sCu+ and 2pσO−, was also found to lie in the low-energy region. States belonging to neutral structures could provide predissociative channels for Cu+ (3d9) states in a diabatic picture. These ab initio results form the basis for the building up of an energy level diagram of the low-lying valence states of CuO. It is thought that all the states observed up to now are included in this diagram through their individual identifications cannot be ascertained without the help of new information of experimental nature." @default.
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- W2073621931 date "1983-10-01" @default.
- W2073621931 modified "2023-10-16" @default.
- W2073621931 title "The electronic valence states of CuO: An energy level diagram" @default.
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- W2073621931 doi "https://doi.org/10.1016/0022-2852(83)90140-6" @default.
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