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Calculations of electronic structure of the UF6 molecule and the UO2 crystal with a relativistic pseudopotential. / Evarestov, R. A.; Panin, A. I.; Bandura, A. V.

In: Russian Journal of General Chemistry, Vol. 78, No. 10, 01.10.2008, p. 1823-1835.

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

Harvard

Evarestov, RA, Panin, AI & Bandura, AV 2008, 'Calculations of electronic structure of the UF6 molecule and the UO2 crystal with a relativistic pseudopotential', Russian Journal of General Chemistry, vol. 78, no. 10, pp. 1823-1835. https://doi.org/10.1134/S1070363208100010

APA

Evarestov, R. A., Panin, A. I., & Bandura, A. V. (2008). Calculations of electronic structure of the UF6 molecule and the UO2 crystal with a relativistic pseudopotential. Russian Journal of General Chemistry, 78(10), 1823-1835. https://doi.org/10.1134/S1070363208100010

Vancouver

Evarestov RA, Panin AI, Bandura AV. Calculations of electronic structure of the UF6 molecule and the UO2 crystal with a relativistic pseudopotential. Russian Journal of General Chemistry. 2008 Oct 1;78(10):1823-1835. https://doi.org/10.1134/S1070363208100010

Author

Evarestov, R. A. ; Panin, A. I. ; Bandura, A. V. / Calculations of electronic structure of the UF6 molecule and the UO2 crystal with a relativistic pseudopotential. In: Russian Journal of General Chemistry. 2008 ; Vol. 78, No. 10. pp. 1823-1835.

BibTeX

@article{f8d91168163a43729f69484f7331fba0,
title = "Calculations of electronic structure of the UF6 molecule and the UO2 crystal with a relativistic pseudopotential",
abstract = "The influence of relativistic effects on the properties of uranium hexafluoride was considered. Detailed comparison of the spectrum of one-electron energies obtained in the nonrelativistic (by the Hartree-Fock method), relativistic (by the Dirac-Fock method), and scalar-relativistic (using a relativistic potential of the uranium atom core) calculations was carried out. The methods of optimization of atomic basis in the LCAO calculations of molecules and crystals are discussed which make it possible to consider distortion of atomic orbitals upon the formation chemical bonds. The influence of the atomic basis optimization on the results of scalar-relativistic calculations of the molecule UF6 properties is analyzed. Calculations of the electronic structure and properties of UO2 crystals with relativistic and nonrelativistic pseudopotentials are fulfilled.",
author = "Evarestov, {R. A.} and Panin, {A. I.} and Bandura, {A. V.}",
year = "2008",
month = oct,
day = "1",
doi = "10.1134/S1070363208100010",
language = "English",
volume = "78",
pages = "1823--1835",
journal = "Russian Journal of General Chemistry",
issn = "1070-3632",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "10",

}

RIS

TY - JOUR

T1 - Calculations of electronic structure of the UF6 molecule and the UO2 crystal with a relativistic pseudopotential

AU - Evarestov, R. A.

AU - Panin, A. I.

AU - Bandura, A. V.

PY - 2008/10/1

Y1 - 2008/10/1

N2 - The influence of relativistic effects on the properties of uranium hexafluoride was considered. Detailed comparison of the spectrum of one-electron energies obtained in the nonrelativistic (by the Hartree-Fock method), relativistic (by the Dirac-Fock method), and scalar-relativistic (using a relativistic potential of the uranium atom core) calculations was carried out. The methods of optimization of atomic basis in the LCAO calculations of molecules and crystals are discussed which make it possible to consider distortion of atomic orbitals upon the formation chemical bonds. The influence of the atomic basis optimization on the results of scalar-relativistic calculations of the molecule UF6 properties is analyzed. Calculations of the electronic structure and properties of UO2 crystals with relativistic and nonrelativistic pseudopotentials are fulfilled.

AB - The influence of relativistic effects on the properties of uranium hexafluoride was considered. Detailed comparison of the spectrum of one-electron energies obtained in the nonrelativistic (by the Hartree-Fock method), relativistic (by the Dirac-Fock method), and scalar-relativistic (using a relativistic potential of the uranium atom core) calculations was carried out. The methods of optimization of atomic basis in the LCAO calculations of molecules and crystals are discussed which make it possible to consider distortion of atomic orbitals upon the formation chemical bonds. The influence of the atomic basis optimization on the results of scalar-relativistic calculations of the molecule UF6 properties is analyzed. Calculations of the electronic structure and properties of UO2 crystals with relativistic and nonrelativistic pseudopotentials are fulfilled.

UR - http://www.scopus.com/inward/record.url?scp=57349191128&partnerID=8YFLogxK

U2 - 10.1134/S1070363208100010

DO - 10.1134/S1070363208100010

M3 - Article

AN - SCOPUS:57349191128

VL - 78

SP - 1823

EP - 1835

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 10

ER -

ID: 43149595