Quantum chemical calculations and spectroscopic measurements of spectroscopic and thermodynamic properties of given uranyl complexes in aqueous solution with prossible environmental and industrial applications

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F16%3A00506763" target="_blank" >RIV/61388955:_____/16:00506763 - isvavai.cz</a>

Alternative codes found

RIV/68407700:21340/16:00304389

Result on the web

<a href="http://dx.doi.org/10.1051/epjconf/201612802002" target="_blank" >http://dx.doi.org/10.1051/epjconf/201612802002</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1051/epjconf/201612802002" target="_blank" >10.1051/epjconf/201612802002</a>

Result language

angličtina

Original language name

Quantum chemical calculations and spectroscopic measurements of spectroscopic and thermodynamic properties of given uranyl complexes in aqueous solution with prossible environmental and industrial applications

Original language description

A brief introduction into computational methodology and preliminary results for spectroscopic (excitation energies, vibrational frequencies in ground and excited electronic states) and thermodynamic (stability constants, standard enthalpies and entropies of complexation reactions) properties of some 1: 1, 1: 2 and 1: 3 uranyl sulphato- and selenato- complexes in aqueos solutions will be given. The relativistic effects are included via Effective Core Potential (ECP), electron correlation via (TD) DFT/B3LYP (dispersion interaction corrected) and solvation is described via explicit inclusion of one hydration sphere beyond the coordinated water molecules. We acknowledge limits of this approximate description more accurate calculations (ranging from semi-phenomenological two-component spin-orbit coupling up to four-component Dirac-Coulomb-Breit hamiltonian) and Molecular Dynamics simulations are in preparation. The computational results are compared with the experimental results from Time-resolved Laser-induced Fluorescence Spectroscopy (TRLFS) and UV-VIS spectroscopic studies (including our original experimental research on this topic). In case of the TRLFS and UV-VIS speciation studies, the problem of complex solution spectra decomposition into individual components is ill-conditioned and hints from theoretical chemistry could be very important. Qualitative agreement between our quantum chemical calculations of the spectroscopic properties and experimental data was achieved. Possible applications for geochemical modelling (e.g. safety studies of nuclear waste repositories, modelling of a future mining site) and analytical chemical studies (including natural samples) are discussed.

Czech name

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Czech description

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Type

D - Article in proceedings

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

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

Article name in the collection

THEORETICAL AND EXPERIMENTAL STUDIES IN NUCLEAR APPLICATIONS AND TECHNOLOGY (TESNAT 2016)

ISBN

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ISSN

2100-014X

e-ISSN

—

Number of pages

23

Pages from-to

"Roč. 128 (2016)"

Publisher name

EDP SCIENCES

Place of publication

Cedex A

Event location

Hatay

Event date

Apr 28, 2016

Type of event by nationality

WRD - Celosvětová akce

UT code for WoS article

000389743300007