Chemical Shift of the K (alpha 1) and K (alpha 2) 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

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Chemical shifts of the K (alpha 1) and K (alpha 2) lines (the 2p (3/2) -> 1s (1/2) and 2p (1/2) -> 1s (1/2) 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.

Original languageEnglish
Pages (from-to)462-467
Number of pages6
JournalOptics and Spectroscopy (English translation of Optika i Spektroskopiya)
Issue number4
Publication statusPublished - Apr 2018
EventConference on Precision Atomic-Molecular Spectroscopy - Gatchina
Duration: 13 Nov 201714 Nov 2017

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