Electronic structure of mono- and dioxides of thorium and uranium
作者： V.A. Gubanov , A. Rosén , D.E. Ellis
DOI: 10.1016/0022-1902(79)80073-1
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摘要: Calculations of electronic structure for clusters ThO610−, UO610−, ThO812−, and UO812− in thorium uranium mono- dioxides have been carried out, the one-electron local density approximation. Spin polarization relativistic effects are studied. Energy level diagrams, charge spin densities, configurations metal atoms obtained. It is shown that valence levels, splittings quite small, but they very essential describing 6p levels. Chemical bonding oxides 5f orbitals significantly hybridize with ligands take part chemical bonding. Strong hybridization also takes place. The MO diagrams obtained compared experimental X-ray photoelectron spectra UO2 ThO2, optical UO2. XPS line shapes out; calculated results agree well experiment.
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