Chemical Shift of the Kα1 and Kα2 Lines of the X-ray Emission Spectrum of Yb(II)/Yb(III) Fluorides: a Quantum-Chemical Investigation
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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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- 4.N. S. Mosyagin, A. V. Zaitsevskii, and A. V. Titov, Int. Rev. At. Mol. Phys. 1, 63 (2010).Google Scholar
- 7.A. V. Titov and N. S. Mosyagin, arXiv physics/0008160 (2000).Google Scholar
- 10.A. V. Titov et al., Recent Adv. Theor. Chem. Phys. Syst. 15, 253 (2006).Google Scholar
- 19.H. J. A. Jensen, R. Bast, T. Saue, L. Visscher, V. Bakken, K. G. Dyall, S. Dubillard, U. Ekstrom, E. Eliav, T. Enevoldsen, T. Fleig, O. Fossgaard, A. S. P. Gomes, T. Helgaker, et al., DIRAC, a Relativistic ab initio Electronic Structure Program, Release DIRAC12 (2012). http://www.diracprogram.org.Google Scholar
- 24.V. A. Shaburov, A. E. Sovestnov, E. M. Savitskij, I. A. Markova, O. D. Chistyakov, and T. M. Shkatova, Phys. Solid State 24, 263 (1982).Google Scholar