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This article is cited in 2 scientific papers (total in 2 papers)
Spectroscopy of atoms and molecules
Chemical shift of the $K_{\alpha1}$- and $K_{\alpha2}$ lines of the X-ray emission spectrum of $\mathrm{Yb}(\mathrm{II})/\mathrm{Yb}(\mathrm{III})$ fluorides: a quantum-chemical investigation
V. M. Shakhovaab, S. G. Semenova, Yu. V. Lomachuka, Yu. A. Demidova, L. V. Skripnikovab, N. S. Mosyagina, A. V. Zaitsevskiiac, A. V. Titova a Petersburg Nuclear Physics Institute, National Research Center Kurchatov Institute, Gatchina, Leningrad oblast, 188300, Russia
b St. Petersburg State University, St. Petersburg, 198504, Russia
c Moscow State University, Moscow, 119991, Russia
Abstract:
Chemical shifts of the $K_{\alpha1}$- and $K_{\alpha2}$ lines (the $2p_{3/2}\to1s_{1/2}$ and $2p_{1/2}\to1s_{1/2}$ transitions, respectively) of the X-ray emission spectrum of the $\mathrm{Yb}$ atom in fluorides have been calculated by ab initio modeling the electronic structure. The valence transition $\mathrm{Yb}(\mathrm{II})\to\mathrm{Yb}(\mathrm{III})$ has been analyzed by examples of $\mathrm{YbF}_{2}$, $\mathrm{YbF}_{3}$, and $\mathrm{Yb}_{2}\mathrm{F}_{4}$ molecules and $\mathrm{YbF}_{2}^{+}$ 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 $\mathrm{Yb}(\mathrm{II})$ in the $\mathrm{FYbF}_{2}\mathrm{YbF}$ dimer demonstrated a very weak dependence of the chemical shift on the coordination number of the $\mathrm{Yb}$ 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 $4f$ shell.
Received: 28.11.2017
Citation:
V. M. Shakhova, S. G. Semenov, Yu. V. Lomachuk, Yu. A. Demidov, L. V. Skripnikov, N. S. Mosyagin, A. V. Zaitsevskii, A. V. Titov, “Chemical shift of the $K_{\alpha1}$- and $K_{\alpha2}$ lines of the X-ray emission spectrum of $\mathrm{Yb}(\mathrm{II})/\mathrm{Yb}(\mathrm{III})$ fluorides: a quantum-chemical investigation”, Optics and Spectroscopy, 124:4 (2018), 446–450; Optics and Spectroscopy, 124:4 (2018), 462–467
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https://www.mathnet.ru/eng/os1020 https://www.mathnet.ru/eng/os/v124/i4/p446
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