Research output: Contribution to journal › Article › peer-review
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. / Shakhova, V. M.; Semenov, S. G.; Lomachuk, Yu. V.; Demidov, Yu. A.; Skripnikov, L. V.; Mosyagin, N. S.; Zaitsevskii, A. V.; Titov, A. V.
In: Optics and Spectroscopy (English translation of Optika i Spektroskopiya), Vol. 124, No. 4, 04.2018, p. 462-467.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Chemical Shift of the K (alpha 1) and K (alpha 2) Lines of the X-ray Emission Spectrum of Yb(II)/Yb(III) Fluorides
AU - Shakhova, V. M.
AU - Semenov, S. G.
AU - Lomachuk, Yu. V.
AU - Demidov, Yu. A.
AU - Skripnikov, L. V.
AU - Mosyagin, N. S.
AU - Zaitsevskii, A. V.
AU - Titov, A. V.
PY - 2018/4
Y1 - 2018/4
N2 - 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.
AB - 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.
KW - PSEUDOPOTENTIALS
U2 - 10.1134/S0030400X1804015X
DO - 10.1134/S0030400X1804015X
M3 - статья
VL - 124
SP - 462
EP - 467
JO - OPTICS AND SPECTROSCOPY
JF - OPTICS AND SPECTROSCOPY
SN - 0030-400X
IS - 4
Y2 - 13 November 2017 through 14 November 2017
ER -
ID: 28238533