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- W2022091778 abstract "Abstract Ab initio calculations on the electronic structure of tetrahedral clusters [CuCl 4 ] 3- , [CuBr 4 ] 3- and [Cu 4 Cl] 3+ and the [CuClCu] + cluster of C 2v structure embedded in the Madelung field of the rest of the crystal show that the simplest orbital model, the single configurational spin-restricted Hartree-Fock approximation, leads to a localized rather than a delocalized first order description of states involving a 3d-hole in the 3d 10 compounds CuCl and CuBr. The calculated photo-ionisation spectrum is in reasonable agreement with the experimental data. The “covalency” effects in the 3d-hole states that are inferred from photo-ionisation and optical data are not obtained on the Hartree-Fock level of approximation but are shown to result from configuration interaction between 3d-hole states and anion np-hole states." @default.
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- W2022091778 date "1985-06-01" @default.
- W2022091778 modified "2023-09-27" @default.
- W2022091778 title "Localized versus delocalized treatments of excitations in cuprous halides. Ab initio calculations on CuCl and CuBr clusters" @default.
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- W2022091778 doi "https://doi.org/10.1016/0167-2738(85)90020-7" @default.
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