Time-Resolved Laser-Induced Fluorescence Spectroscopy as a Tool in Speciation Studies and Natural Samples Analysis: Uranyl(VI) - Sulfates, Selenates and Carbonates Study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F16%3A00326463" target="_blank" >RIV/68407700:21340/16:00326463 - isvavai.cz</a>
Result on the web
<a href="https://drive.google.com/file/d/0B_AtfuLU4n0_bnJ1MWVkNTVjZUk/view" target="_blank" >https://drive.google.com/file/d/0B_AtfuLU4n0_bnJ1MWVkNTVjZUk/view</a>
DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Time-Resolved Laser-Induced Fluorescence Spectroscopy as a Tool in Speciation Studies and Natural Samples Analysis: Uranyl(VI) - Sulfates, Selenates and Carbonates Study
Original language description
The (Ca(2+)-) UO2(2+) - X - H2O (X = SO4(2-), SeO4(2-), CO3(2-)) systems are of practical importance for nuclear industry and environmental chemistry. We will present speciation studies based on chemometric analysis of complex solution spectra (TRLFS spectra of series of solutions differing by total complexing ligand X concentration) and the resulting thermodynamic (log β°, SIT parameters, ΔH°, ΔS°) and spectroscopic parameters (excitation energy and vibrational frequency). Quantum chemical computation of the formerly mentioned quantities based on (TD)DFT-D3/B3LYP with explicit hydration were done for a qualitative explanation of the observed trends. Shapes of luminescence spectra were calculated from Frack-Condon factors and for comparison estimated by Molecular Dynamics. Quantum yield calculation from multipole moment operator matrix elements will be discussed (with respect to non-relativistic, spin-orbit phenomenological and 4-component Dirac-Breit-Coulomb hamiltonians).
Czech name
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Czech description
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Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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