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Please use this identifier to cite or link to this item: https://elib.bsu.by/handle/123456789/271932
Title: Modeling the Structure and Vibrational Spectra for Oxouranium Dichloride Monomer and Dimer
Authors: Umreiko, D. S.
Shundalau, M. B.
Trubina, O. V.
Keywords: ЭБ БГУ::ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ::Физика
Issue Date: 2010
Publisher: Springer Science+Business Media, Inc.
Citation: Journal of Applied Spectroscopy, Vol. 77, No. 5, 2010, pp. 626-630
Abstract: Structural models are designed and spectral characteristics are computed for the monomer and dimer of the oxouranium dichloride (UOCl2) molecule based on ab initio calculations. The calculations were carried out in the LANL2DZ effective core potential approximation for the uranium atom and all-electron basis sets using DFT methods for oxygen and chlorine atoms (B3LYP/cc-pVDZ). A close-to-planar Y-shaped equilibrium configuration with Cs symmetry is obtained for the UOCl2 monomer. The formation of the dimer is accompanied by both significant changes in the structure of the monomeric fragments and the actual loss of their identities. The obtained spectral characteristics are analyzed and compared with experimental data. The adequacy of the proposed models and qualitative agreement between calculation and experiment are demonstrated.
URI: https://elib.bsu.by/handle/123456789/271932
Licence: info:eu-repo/semantics/openAccess
Appears in Collections:Кафедра физической оптики и прикладной информатики (статьи)

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