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Spin-orbit configuration interaction study of the electronic structure of the 5f(2) manifold of U4+ and the 5f manifold of U5+
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 128, no 15, 154310- p.Article in journal (Refereed) Published
Abstract [en]

The energy levels of the 5f configuration of U5+ and 5f(2) configuration of U4+ have been calculated in a dressed effective Hamiltonian relativistic spin-orbit configuration interaction framework. Electron correlation is treated in the scalar relativistic scheme with either the multistate multireference second-order multiconfigurational perturbation theory (MS-CASPT2) or with the multireference single and double configuration interaction (MRCI) and its size-extensive Davidson corrected variant. The CASPT2 method yields relative energies which are lower than those obtained with the MRCI method, the differences being the largest for the highest state S-1(0) of the 5f(2) manifold. Both valence correlation effects and spin-orbit polarization of the outer-core orbitals are shown to be important. The satisfactory agreement of the results with experiments and four-component correlated calculations illustrates the relevance of dressed spin-orbit configuration interaction methods for spectroscopy studies of heavy elements. (c) 2008 American Institute of Physics.

Place, publisher, year, edition, pages
2008. Vol. 128, no 15, 154310- p.
Keyword [en]
2nd-order perturbation-theory, blue up-conversion, parametric analysis, solvation models, single-crystals, actinide ions, ci method, basis-set, spectrum, luminescence
National Category
Natural Sciences
URN: urn:nbn:se:su:diva-58553DOI: 10.1063/1.2888560ISI: 000255228900031OAI: diva2:421096
authorCount :4Available from: 2011-06-07 Created: 2011-06-03 Last updated: 2011-06-07Bibliographically approved

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