Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent 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, Greinstr. 4, 50939, K?ln, Germany
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Abstract: | Quasirelativistic energy-consistent 5f-in-core pseudopotentials modeling divalent (5f
n+1 occupation with n = 5–13 for Pu–No) respectively tetravalent (5f
n-1 occupation with n = 1–9 for Th–Cf) actinides together with corresponding core-polarization potentials have been generated. Energy-optimized
(6s5p4d) and (7s6p5d) valence basis sets as well as 2f1g correlation functions have been derived and contracted to polarized
double, triple, and quadruple zeta quality. Corresponding smaller (4s4p) and (5s5p) respectively (4s4p3d) and (5s5p4d) basis
sets suitable for calculations on actinide(II) respectively actinide(IV) ions in crystalline solids form subsets of these
basis sets designed for calculations on molecules. Results of Hartree–Fock test calculations for actinide di- and tetrafluorides
show a satisfactory agreement with calculations using 5f-in-valence pseudopotentials.
Electronic Supplementary Material The online version of this article doi: contains supplementary material, which is available to authorized users. |
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Keywords: | Actinides Pseudopotentials Core-polarization potentials Valence basis sets Actinide fluorides |
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