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Chemical shifts of Kα1 and Kα2 lines in X-ray emission spectra of Yb(II)/Yb(III) fluorides : A quantum chemical study. / Shakhova, V. M.; Semenov, S. G.; Lomachuk, Yu V.; Demidov, Yu A.; Skripnikov, L. V.; Mosyagin, N. S.; Zaitsevskii, A. V.; Kudashov, A. D.; Titov, A. V.

In: Nonlinear Phenomena in Complex Systems, Vol. 21, No. 1, 01.01.2018, p. 56-61.

Research output: Contribution to journal › Article › peer-review

Harvard

Shakhova, VM, Semenov, SG, Lomachuk, YV, Demidov, YA, Skripnikov, LV, Mosyagin, NS, Zaitsevskii, AV, Kudashov, AD & Titov, AV 2018, 'Chemical shifts of Kα1 and Kα2 lines in X-ray emission spectra of Yb(II)/Yb(III) fluorides: A quantum chemical study', Nonlinear Phenomena in Complex Systems, vol. 21, no. 1, pp. 56-61.

APA

Shakhova, V. M., Semenov, S. G., Lomachuk, Y. V., Demidov, Y. A., Skripnikov, L. V., Mosyagin, N. S., Zaitsevskii, A. V., Kudashov, A. D., & Titov, A. V. (2018). Chemical shifts of Kα1 and Kα2 lines in X-ray emission spectra of Yb(II)/Yb(III) fluorides: A quantum chemical study. Nonlinear Phenomena in Complex Systems, 21(1), 56-61.

Vancouver

Shakhova VM, Semenov SG, Lomachuk YV, Demidov YA, Skripnikov LV, Mosyagin NS et al. Chemical shifts of Kα1 and Kα2 lines in X-ray emission spectra of Yb(II)/Yb(III) fluorides: A quantum chemical study. Nonlinear Phenomena in Complex Systems. 2018 Jan 1;21(1):56-61.

Author

Shakhova, V. M. ; Semenov, S. G. ; Lomachuk, Yu V. ; Demidov, Yu A. ; Skripnikov, L. V. ; Mosyagin, N. S. ; Zaitsevskii, A. V. ; Kudashov, A. D. ; Titov, A. V. / Chemical shifts of Kα1 and Kα2 lines in X-ray emission spectra of Yb(II)/Yb(III) fluorides : A quantum chemical study. In: Nonlinear Phenomena in Complex Systems. 2018 ; Vol. 21, No. 1. pp. 56-61.

BibTeX

@article{c8174cfb57954b01b8cb5c49ecc68cd4,
title = "Chemical shifts of Kα1 and Kα2 lines in X-ray emission spectra of Yb(II)/Yb(III) fluorides: A quantum chemical study",
abstract = "Chemical shifts of Kα1 (2p3/2-1s1/2) and Kα2 (2p1/2-1s1/2) lines X-ray emission spectra (XES) of Yb in its fluorine compounds were calculated. Valence transition Yb(II)→Yb(III) was considered on examples of YbF2, Yb2F4, and YbF3 molecules and YbF+2 cation. Relativistic pseudopotential and corresponding basis sets for ytterbium have been generated and used in Hartree–Fock and DFT PBE0 calculations. The results for a threefold coordinated Yb(II) in the FYbF2YbF dimer indicate a very weak dependence of the chemical shifts on the Yb coordination number as well as on association of ytterbium difluoride molecules. The XES chemical shifts in ytterbium compounds are primarily associated with different population of the 4f-shell.",
keywords = "Chemical shift, DFT PBE0, Hartree-Fock method, K and K X-ray emission lines, Relativistic pseudopotential",
author = "Shakhova, {V. M.} and Semenov, {S. G.} and Lomachuk, {Yu V.} and Demidov, {Yu A.} and Skripnikov, {L. V.} and Mosyagin, {N. S.} and Zaitsevskii, {A. V.} and Kudashov, {A. D.} and Titov, {A. V.}",
year = "2018",
month = jan,
day = "1",
language = "English",
volume = "21",
pages = "56--61",
journal = "Nonlinear Phenomena in Complex Systems",
issn = "1561-4085",
publisher = "Белорусский государственный университет",
number = "1",

}

RIS

TY - JOUR

T1 - Chemical shifts of Kα1 and Kα2 lines in X-ray emission spectra of Yb(II)/Yb(III) fluorides

T2 - A quantum chemical study

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 - Kudashov, A. D.

AU - Titov, A. V.

PY - 2018/1/1

Y1 - 2018/1/1

N2 - Chemical shifts of Kα1 (2p3/2-1s1/2) and Kα2 (2p1/2-1s1/2) lines X-ray emission spectra (XES) of Yb in its fluorine compounds were calculated. Valence transition Yb(II)→Yb(III) was considered on examples of YbF2, Yb2F4, and YbF3 molecules and YbF+2 cation. Relativistic pseudopotential and corresponding basis sets for ytterbium have been generated and used in Hartree–Fock and DFT PBE0 calculations. The results for a threefold coordinated Yb(II) in the FYbF2YbF dimer indicate a very weak dependence of the chemical shifts on the Yb coordination number as well as on association of ytterbium difluoride molecules. The XES chemical shifts in ytterbium compounds are primarily associated with different population of the 4f-shell.

AB - Chemical shifts of Kα1 (2p3/2-1s1/2) and Kα2 (2p1/2-1s1/2) lines X-ray emission spectra (XES) of Yb in its fluorine compounds were calculated. Valence transition Yb(II)→Yb(III) was considered on examples of YbF2, Yb2F4, and YbF3 molecules and YbF+2 cation. Relativistic pseudopotential and corresponding basis sets for ytterbium have been generated and used in Hartree–Fock and DFT PBE0 calculations. The results for a threefold coordinated Yb(II) in the FYbF2YbF dimer indicate a very weak dependence of the chemical shifts on the Yb coordination number as well as on association of ytterbium difluoride molecules. The XES chemical shifts in ytterbium compounds are primarily associated with different population of the 4f-shell.

KW - Chemical shift

KW - DFT PBE0

KW - Hartree-Fock method

KW - K and K X-ray emission lines

KW - Relativistic pseudopotential

UR - http://www.scopus.com/inward/record.url?scp=85045962202&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:85045962202

VL - 21

SP - 56

EP - 61

JO - Nonlinear Phenomena in Complex Systems

JF - Nonlinear Phenomena in Complex Systems

SN - 1561-4085

IS - 1

ER -

ID: 36304522