1999
DOI: 10.1002/(sici)1096-987x(19990115)20:1<70::aid-jcc9>3.0.co;2-f
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Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2? (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)

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Cited by 236 publications
(217 citation statements)
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“…The electronic structure of the Cm 3+ ion, [Rn]5f 7 , features no unoccupied 5f orbitals; each is half-filled and would experience the lone-pair repulsion observed in Ce 3+ . Because of both the repulsion between oxygen lone pairs and the occupied 5f orbitals of Cm 3+ and the greater geometric extent of the unoccupied 6d, 7s, and 7p orbitals, 65 coordinating solvent molecules do not donate electrons to the 5f orbital. Regardless of whether the coordinating solvent molecule is water or methanol, the donated electrons are distributed approximately 57% in 6d, 27% in 7p, and 16% in 7s, with a negligible amount donated to the 5f orbital.…”
Section: ■ Discussionmentioning
confidence: 99%
“…The electronic structure of the Cm 3+ ion, [Rn]5f 7 , features no unoccupied 5f orbitals; each is half-filled and would experience the lone-pair repulsion observed in Ce 3+ . Because of both the repulsion between oxygen lone pairs and the occupied 5f orbitals of Cm 3+ and the greater geometric extent of the unoccupied 6d, 7s, and 7p orbitals, 65 coordinating solvent molecules do not donate electrons to the 5f orbital. Regardless of whether the coordinating solvent molecule is water or methanol, the donated electrons are distributed approximately 57% in 6d, 27% in 7p, and 16% in 7s, with a negligible amount donated to the 5f orbital.…”
Section: ■ Discussionmentioning
confidence: 99%
“…It should be noted that a systematic investigation of density functional method validation for computing structures of rare earth aqua ions has been reported in [27,31]. The best-known hybrid Becke's three-parameter with LeeYang-Parr correlation term B3LYP functional is generally considered more appropriate for transition metal chemistry, as this method is known to reproduce accurate geometries and thermochemistries for transition metals complexes [32][33]. However, our studies [27,31] on the structural characteristics of octahydrated Y 3+ and nonahydrated La 3+ aqua ions suggest that the standard B3LYP technique may not be the best possible for such systems.…”
Section: Methodsmentioning
confidence: 99%
“…From the experimental point of view the limited availability of most actinide elements and their severe radioactivity are the main obstacles. For quantum chemical first-principle studies of systems containing actinide elements, the main challenge arises from the significant contributions of relativity as well as electron correlation [3][4][5][6].…”
Section: Introductionmentioning
confidence: 99%