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Electronic structure and bonding in ThO2 and UO2 |
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| Authors: | V.A. Gubanov A. Rosén D.E. Ellis |
| Affiliation: | Institute of Chemistry, Ural Science Center, Academy of Sciences, Sverdlovsk GSP-169, USSR;Department of Physics, Chalmers University of Technology, Fack, S-402 20 Göteborg, Sweden;Department of Physics, Chalmers University of Technology, Fack, S-402 20 Göteborg, Sweden;Northwestern University, Evanston, IL 60201, U.S.A. |
| Abstract: | Electron energy levels and charge densities for ThO2 and UO2 are calculated in a molecular cluster approximation, using spin unrestricted Hartree-Fock-Slater and relativistic Dirac-Slater models. Results compare favorably with X-ray photoelectron spectra and reveal similarities in chemical bonding with rare earth oxides. |
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