CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
Excited States and Luminescent Properties of UO2F2 and Its Solvated Complexes in Aqueous Solution
Su, J; Wang, ZM; Pan, DQ; Li, J; sujing@sinap.ac.cn; zheming.wang@pnnl.gov; junli@tsinghua.edu.cn
2014
Source PublicationINORGANIC CHEMISTRY
ISSN0020-1669
Volume53Issue:14Pages:7340—7350
AbstractThe electronic absorption and emission spectra of free UO2F2 and its water solvated complexes below 32 000 cm(-1) are investigated at the levels of ab initio CASPT2 and CCSD(T) with inclusion of scalar relativistic and spin-orbit coupling effects. The influence of the water coordination on the electronic spectra of UO2F2 is explored by investigating the excited states of solvated complexes (H2O)(n)UO2F2 (n = 1-3). In these uranyl complexes, water coordination is found to have appreciable influence on the (3)Delta (Omega = l(g)) character of the luminescent state and on the electronic spectral shape. The simulated luminescence spectral curves based on the calculated spectral parameters of (H2O)UO2F2 from CCSD(T) approach agree well with experimental spectra in aqueous solution at both near-liquid-helium temperature and room temperature. The possible luminescence spectra of free UO2F2 in gas phase are predicted on the basis of CASPT2 and CCSD(T) results, respectively, by considering three symmetric vibration modes. The effect of competition between spin-orbit coupling and ligand field repulsion on the luminescent state properties is discussed.
KeywordLaser-induced Fluorescence Density-functional Theory Molecular-orbital Methods Electronic-structure Quantum-chemistry Hydration Structure Perturbation-theory Spectroscopy Trlfs Uranyl Complexes Charge-transfer
Indexed BySCI
Language英语
WOS IDWOS:000339472000035
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/14128
Collection中科院上海应用物理研究所2011-2020年
Corresponding Authorsujing@sinap.ac.cn; zheming.wang@pnnl.gov; junli@tsinghua.edu.cn
Recommended Citation
GB/T 7714
Su, J,Wang, ZM,Pan, DQ,et al. Excited States and Luminescent Properties of UO2F2 and Its Solvated Complexes in Aqueous Solution[J]. INORGANIC CHEMISTRY,2014,53(14):7340—7350.
APA Su, J.,Wang, ZM.,Pan, DQ.,Li, J.,sujing@sinap.ac.cn.,...&junli@tsinghua.edu.cn.(2014).Excited States and Luminescent Properties of UO2F2 and Its Solvated Complexes in Aqueous Solution.INORGANIC CHEMISTRY,53(14),7340—7350.
MLA Su, J,et al."Excited States and Luminescent Properties of UO2F2 and Its Solvated Complexes in Aqueous Solution".INORGANIC CHEMISTRY 53.14(2014):7340—7350.
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