Quasirelativistic energy-consistent 5f-in-core pseudopotentials for trivalent actinide elements |
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Authors: | Anna Moritz Xiaoyan Cao Michael Dolg |
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Institution: | 1.Institut für Theoretische Chemie,Universit?t zu K?ln,K?ln,Germany |
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Abstract: | Quasirelativistic energy-consistent 5f-in-core pseudopotentials modelling trivalent actinides, corresponding to a near-integral
5f
n
occupation (n = 0–14 for Ac–Lr), have been generated. Energy-optimized (6s5p4d), (7s6p5d), and (8s7p6d) primitive valence basis sets contracted
to polarized double to quadruple zeta quality as well as 2f1g correlation functions have been derived. Corresponding smaller
basis sets (4s4p3d), (5s5p4d), and (6s6p5d) suitable for calculations on actinide(III) ions in crystalline solids form subsets
of these basis sets designed for calculations on neutral molecules. Results of Hartree–Fock test calculations for actinide(III)
monohydrates and actinide trifluorides show a satisfactory agreement with corresponding calculations using 5f-in-valence pseudopotentials.
Even in the beginning of the actinide series, where the 5f shell is relatively diffuse, only quite acceptable small deviations
occur as long as the 5f-shell does not participate significantly in covalent bonding.
Electronic Supplementary Material Supplementary material is available in the online version of this article at and is accessible for authorized users. |
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Keywords: | Actinides Pseudopotentials Valence basis sets Actinide(III) monohydrates Actinide trifluorides |
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