Title: Electronic structure of mixed caesium actinide oxides Cs2AnO4 (An = U, Np, Pu, Am)
Authors: KOVACS ATTILA
Citation: CHEMICAL PHYSICS LETTERS vol. 692 p. 202-207
Publisher: ELSEVIER SCIENCE BV
Publication Year: 2017
JRC N°: JRC107735
ISSN: 0009-2614
URI: http://publications.jrc.ec.europa.eu/repository/handle/JRC107735
DOI: 10.1016/j.cplett.2017.12.030
Type: Articles in periodicals and books
Abstract: Relativistic multireference CASSCF/CASPT2 calculations have been performed on the mixed caesium actinide oxide molecules Cs2AnO4 with An = U, Np, Pu and Am. Probing the lowest-energy spin multiplicities the spin-orbit-free (SF) ground and low-energy excited states have been evaluated and characterised. After optimizing the molecular geometries of the SF ground states further calculations have been performed taking into account spin-orbit (SO) coupling. The SO ground and vertical low-lying excide states have been characterised.
JRC Directorate:Nuclear Safety and Security

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