Uranyl compounds and complexes: Electronic structure,chemical bonding and spectral properties |
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| Authors: | M V Ryzhkov V A Gubanov |
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| Institution: | (1) Institute of Chemistry, Ural Branch of the USSR, Academy of Sciences, 620219 Sverdlovsk, (USSR) |
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| Abstract: | The electronic structure of solid compounds  -UO3, Cs2UO2CL4, UO2F4 and complexes UO
2
2+
and UO2(NO3)2 · 2H2O has been studied by the cluster discrete variational DV X method in Dirac-Slater and Hartree-Fock-Slater approximation. The analysis of relativistic effects in the electronic structure of uranyl compounds was based on the comparison of non-relativistic and relativistic DV results. The interpretation of X-ray photoelectron spectra of -UO3 and Cs2UO2Cl4 basing on the MO model is given. The various electronic states contributions to the chemical bonding in uranyl compounds are investigated. |
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