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The electronic states of U⁴⁺ in U(PO₄)Cl: an example for angular overlap modeling of 5fⁿ systems

Bronova, Anna ; Bredow, Thomas ; Glaum, Robert ; Urland, Werner

In: Inorganic Chemistry, 2016, vol. 55, no. 14, p. 6853–6860

Detailed experimental data on UPO₄Cl comprising single-crystal UV/vis/NIR spectra and temperature-dependent magnetic susceptibilities form the basis for the investigation of the electronic structure of the U⁴⁺ cation in UPO₄Cl. For modeling of the observed physical properties the angular overlap model (AOM) was successfully employed. The computations were performed using the...