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

Kód výsledku v 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>

Výsledek na webu

<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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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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).

Název v anglickém jazyce

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

Popis výsledku anglicky

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).

Druh

O - Ostatní výsledky

CEP obor

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OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů