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Quantum-Chemical Model of the Minimal Cluster in Xenotime. / Semenov, S. G.; Makarova, M. V.; Bedrina, M. E.; Titov, A. V.

в: Russian Journal of General Chemistry, Том 91, № 3, 03.2021, стр. 389-392.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Semenov, SG, Makarova, MV, Bedrina, ME & Titov, AV 2021, 'Quantum-Chemical Model of the Minimal Cluster in Xenotime', Russian Journal of General Chemistry, Том. 91, № 3, стр. 389-392. https://doi.org/10.1134/s1070363221030087

APA

Semenov, S. G., Makarova, M. V., Bedrina, M. E., & Titov, A. V. (2021). Quantum-Chemical Model of the Minimal Cluster in Xenotime. Russian Journal of General Chemistry, 91(3), 389-392. https://doi.org/10.1134/s1070363221030087

Vancouver

Semenov SG, Makarova MV, Bedrina ME, Titov AV. Quantum-Chemical Model of the Minimal Cluster in Xenotime. Russian Journal of General Chemistry. 2021 Март;91(3):389-392. https://doi.org/10.1134/s1070363221030087

Author

Semenov, S. G. ; Makarova, M. V. ; Bedrina, M. E. ; Titov, A. V. / Quantum-Chemical Model of the Minimal Cluster in Xenotime. в: Russian Journal of General Chemistry. 2021 ; Том 91, № 3. стр. 389-392.

BibTeX

@article{43735ad5ee9443a4a7a854f1b6f448f6,
title = "Quantum-Chemical Model of the Minimal Cluster in Xenotime",
abstract = "Abstract: A quantum-chemical model of the minimal cluster in xenotime has been proposedtaking into account the ionic-crystal medium potential. The[YO8]5– cluster includesoxygen atoms from six phosphate anions. Owing to the breaking of the covalentP–O bonds, each oxygen atom contributes one unpaired electron to the cluster.The spin state is characterized by a zero ‹Ŝ› vector and a doubled dispersionD = 2 (‹Ŝ2› –‹Ŝ›2) = 7.98 a. u. Structure of the[YO8]5– cluster does notfavour the replacement of yttrium(III) with thorium(III) or uranium(III). Thesimulations have been performed via the DFT method using the (U)PBE0functional.",
keywords = "actinide substitution, cluster model, quantum-chemical simulation, xenotime, yttrium phosphate, URANIUM, CORRELATED MOLECULAR CALCULATIONS, STATE, MONAZITE, GAUSSIAN-BASIS SETS",
author = "Semenov, {S. G.} and Makarova, {M. V.} and Bedrina, {M. E.} and Titov, {A. V.}",
note = "Semenov, S.G., Makarova, M.V., Bedrina, M.E. et al. Quantum-Chemical Model of the Minimal Cluster in Xenotime. Russ J Gen Chem 91, 389–392 (2021). https://doi.org/10.1134/S1070363221030087",
year = "2021",
month = mar,
doi = "10.1134/s1070363221030087",
language = "English",
volume = "91",
pages = "389--392",
journal = "Russian Journal of General Chemistry",
issn = "1070-3632",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "3",

}

RIS

TY - JOUR

T1 - Quantum-Chemical Model of the Minimal Cluster in Xenotime

AU - Semenov, S. G.

AU - Makarova, M. V.

AU - Bedrina, M. E.

AU - Titov, A. V.

N1 - Semenov, S.G., Makarova, M.V., Bedrina, M.E. et al. Quantum-Chemical Model of the Minimal Cluster in Xenotime. Russ J Gen Chem 91, 389–392 (2021). https://doi.org/10.1134/S1070363221030087

PY - 2021/3

Y1 - 2021/3

N2 - Abstract: A quantum-chemical model of the minimal cluster in xenotime has been proposedtaking into account the ionic-crystal medium potential. The[YO8]5– cluster includesoxygen atoms from six phosphate anions. Owing to the breaking of the covalentP–O bonds, each oxygen atom contributes one unpaired electron to the cluster.The spin state is characterized by a zero ‹Ŝ› vector and a doubled dispersionD = 2 (‹Ŝ2› –‹Ŝ›2) = 7.98 a. u. Structure of the[YO8]5– cluster does notfavour the replacement of yttrium(III) with thorium(III) or uranium(III). Thesimulations have been performed via the DFT method using the (U)PBE0functional.

AB - Abstract: A quantum-chemical model of the minimal cluster in xenotime has been proposedtaking into account the ionic-crystal medium potential. The[YO8]5– cluster includesoxygen atoms from six phosphate anions. Owing to the breaking of the covalentP–O bonds, each oxygen atom contributes one unpaired electron to the cluster.The spin state is characterized by a zero ‹Ŝ› vector and a doubled dispersionD = 2 (‹Ŝ2› –‹Ŝ›2) = 7.98 a. u. Structure of the[YO8]5– cluster does notfavour the replacement of yttrium(III) with thorium(III) or uranium(III). Thesimulations have been performed via the DFT method using the (U)PBE0functional.

KW - actinide substitution

KW - cluster model

KW - quantum-chemical simulation

KW - xenotime

KW - yttrium phosphate

KW - URANIUM

KW - CORRELATED MOLECULAR CALCULATIONS

KW - STATE

KW - MONAZITE

KW - GAUSSIAN-BASIS SETS

UR - http://www.scopus.com/inward/record.url?scp=85104539866&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/493024e6-1f13-3f40-aad7-245da7bc3da8/

U2 - 10.1134/s1070363221030087

DO - 10.1134/s1070363221030087

M3 - Article

AN - SCOPUS:85104539866

VL - 91

SP - 389

EP - 392

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 3

ER -

ID: 77915385