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%2F68407700%3A21340%2F16%3A00304389" target="_blank" >RIV/68407700:21340/16:00304389 - isvavai.cz</a>

Alternative codes found

RIV/61388955:_____/16:00506763

Result on the web

<a href="http://www.epj-conferences.org/articles/epjconf/pdf/2016/23/epjconf_tesnat2016_02002.pdf" target="_blank" >http://www.epj-conferences.org/articles/epjconf/pdf/2016/23/epjconf_tesnat2016_02002.pdf</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 enthropies of complexation reactions) properties of some 1:1, 1:2 and 1:3 uranyl sulphato- and selenato- complexes inaqueos solutions will be given. The relativistic effects are included via Effective Core Potential (ECP), electron correlation via (TD)DFT/B3LYP (dispersion interaction corrected) and solvatation is described via explicit inclusion of one hydratation sphere beyond the coordinated water molecules. We acknowledge limits of this approximate description – more accurate calculations (ranging from semiphenomenological two-component spin-orbit coupling up to four-component Dirac-Coulomb-Breit hamiltonian) and Molecular Dynamics simulations arein preparation. The computational results are compared with the experimental results from Time-resolved Laser-induced Fluorescence Spectroscopy (TRLFS) and UVVIS 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 calculationsof 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 dissucussed.

Czech name

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Czech description

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Type

D - Article in proceedings

CEP classification

CH - Nuclear and quantum chemistry, photo chemistry

OECD FORD branch

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Project

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Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2016

Confidentiality

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

Article name in the collection

EPJ Web of Conferences

ISBN

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ISSN

2100-014X

e-ISSN

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Number of pages

23

Pages from-to

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Publisher name

EDP Sciences

Place of publication

Les Ulis Cedex A

Event location

Antakya, Payas (provincie Hatay)

Event date

Apr 28, 2016

Type of event by nationality

WRD - Celosvětová akce

UT code for WoS article

000389743300007