Theoretical Chemistry Study of Uranyl(VI)-Sulphate Complex species
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F14%3A00224397" target="_blank" >RIV/68407700:21340/14:00224397 - isvavai.cz</a>
Result on the web
<a href="http://www.radchem.cz/babstr/Babstr14.pdf" target="_blank" >http://www.radchem.cz/babstr/Babstr14.pdf</a>
DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Theoretical Chemistry Study of Uranyl(VI)-Sulphate Complex species
Original language description
This theoretical study of several possible complex species of the general formula [UO_2(H_2O)_a(eta^1-SO_4)_b(eta^2-SO_4)_c]^(2-2(b+c)) (0 =< b + c =< 4, 5 =< a + b + 2c =< 6; note: uranyl as a central group, a coordinated H2O molecules, b monodentate sulphates and c bidentate sulphates) aspires to the theoretical prediction of stability constants, thermodynamic properties and their dependence on the temperature. Equilibrium geometries in the ground state and several excited electronic states, vibrational modes and frequencies, moments of inertia, vertical transition energies important to the UV-VIS absorption, excitation and emission/fluorescence spectra were calculated as well. Our study is also the first step towards the molecular-dynamical study searching for another approach to predict DG°, DH° and log beta° and, more importantly, to predict the fluorescence lifetimes (or more generally - the TRLFS spectra) and their dependence on the temperature and ionic strength (or, more gener
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů