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• W2078321606 startingPage "8" @default.
• W2078321606 abstract "In complexes of trivalent Eu and Am standard unrestricted Kohn–Sham density functional calculations tend to yield shorter bond distances for the AmX than for the EuX bonds, especially when X is a so-called soft ligand. Since the ionic radius of AmIII is larger than the one of EuIII the reversed order of the bond distances is sometimes explained by a higher covalency of the AmX bond compared to the one of the EuX bond. A comparison of density functional with wavefunction-based correlated calculations for several model systems reveals, however, that the energetically low-lying and spatially compact 4f shell of EuIII often is erroneously filled with significantly more than 6 electrons at the density functional theory level, thus yielding considerably too long bond distances. Particularly claims based on comparisons of structures optimized at the density functional level that the strong preference of the Cyanex 301 ligand for AmIII over EuIII is due to an increased covalency in the AmS bonds should be viewed with some reservation." @default.
• W2078321606 created "2016-06-24" @default.
• W2078321606 creator A5014674452 @default.
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• W2078321606 date "2014-06-01" @default.
• W2078321606 modified "2023-09-23" @default.
• W2078321606 title "Misleading evidence for covalent bonding from EuIIIX and AmIIIX density functional theory bond lengths" @default.
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• W2078321606 doi "https://doi.org/10.1016/j.elspec.2013.07.004" @default.
• W2078321606 hasPublicationYear "2014" @default.
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