Optics and Spectroscopy

, Volume 124, Issue 4, pp 462–467 | Cite as

Chemical Shift of the Kα1 and Kα2 Lines of the X-ray Emission Spectrum of Yb(II)/Yb(III) Fluorides: a Quantum-Chemical Investigation

  • V. M. Shakhova
  • S. G. Semenov
  • Yu. V. Lomachuk
  • Yu. A. Demidov
  • L. V. Skripnikov
  • N. S. Mosyagin
  • A. V. Zaitsevskii
  • A. V. Titov
Spectroscopy of Atoms and Molecules


Chemical shifts of the Kα1 and Kα2 lines (the 2p3/2 → 1s1/2 and 2p1/2 → 1s1/2 transitions, respectively) of the X-ray emission spectrum of the Yb atom in fluorides have been calculated by ab initio modeling the electronic structure. The valence transition Yb(II) → Yb(III) has been analyzed by examples of YbF2, YbF3, and Yb2F4 molecules and YbF2+ cation. The relativistic pseudopotential and basis sets corresponding to it have been constructed for the ytterbium atom. They were used in calculations by the two-component noncollinear version of the density functional theory (DFT) with the PBE0 exchange-correlation functional. Results for the three-coordinated Yb(II) in the FYbF2YbF dimer demonstrated a very weak dependence of the chemical shift on the coordination number of the Yb atom and on the molecular association of ytterbium difluoride. Chemical shifts of the X-ray emission spectrum for the ytterbium compound are related mainly to the change in the occupation of the 4 f shell.


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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • V. M. Shakhova
    • 1
    • 2
  • S. G. Semenov
    • 1
  • Yu. V. Lomachuk
    • 1
  • Yu. A. Demidov
    • 1
  • L. V. Skripnikov
    • 1
    • 2
  • N. S. Mosyagin
    • 1
  • A. V. Zaitsevskii
    • 1
    • 3
  • A. V. Titov
    • 1
  1. 1.Petersburg Nuclear Physics InstituteNational Research Center Kurchatov InstituteGatchina, Leningrad oblastRussia
  2. 2.St. Petersburg State UniversitySt. PetersburgRussia
  3. 3.Moscow State UniversityMoscowRussia

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