Theoretical Chemistry Study of Uranyl(VI)-Sulphate Complex species

Kód výsledku v 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>

Výsledek na webu

<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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Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical Chemistry Study of Uranyl(VI)-Sulphate Complex species

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Theoretical Chemistry Study of Uranyl(VI)-Sulphate Complex species

Popis výsledku anglicky

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

Druh

O - Ostatní výsledky

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2014

Kód důvěrnosti údajů

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