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Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements

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Abstract

Quasirelativistic energy-consistent 5f-in-core pseudopotentials modeling divalent (5fn+1 occupation with n =  5–13 for Pu–No) respectively tetravalent (5fn-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.

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Authors and Affiliations

  1. Institut für Theoretische Chemie, Universität zu Köln, Greinstr. 4, 50939, Köln, Germany

    Anna Moritz, Xiaoyan Cao & Michael Dolg

Authors
  1. Anna Moritz
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  2. Xiaoyan Cao
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  3. Michael Dolg
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Correspondence to Michael Dolg.

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Moritz, A., Cao, X. & Dolg, M. Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements. Theor Chem Account 118, 845–854 (2007). https://doi.org/10.1007/s00214-007-0330-6

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  • DOI: https://doi.org/10.1007/s00214-007-0330-6

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