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dc.contributor.authorKOVACS ATTILAen_GB
dc.date.accessioned2018-01-07T01:21:23Z-
dc.date.available2018-01-05en_GB
dc.date.available2018-01-07T01:21:23Z-
dc.date.created2018-01-03en_GB
dc.date.issued2017en_GB
dc.date.submitted2017-08-17en_GB
dc.identifier.citationCHEMICAL PHYSICS LETTERS vol. 692 p. 202-207en_GB
dc.identifier.issn0009-2614en_GB
dc.identifier.urihttp://publications.jrc.ec.europa.eu/repository/handle/JRC107735-
dc.description.abstractRelativistic 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.en_GB
dc.description.sponsorshipJRC.G.I.5-Advanced Nuclear Knowledgeen_GB
dc.format.mediumOnlineen_GB
dc.languageENGen_GB
dc.publisherELSEVIER SCIENCE BVen_GB
dc.relation.ispartofseriesJRC107735en_GB
dc.titleElectronic structure of mixed caesium actinide oxides Cs2AnO4 (An = U, Np, Pu, Am)en_GB
dc.typeArticles in periodicals and booksen_GB
dc.identifier.doi10.1016/j.cplett.2017.12.030en_GB
JRC Directorate:Nuclear Safety and Security

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