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| 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 generally - the solution composition). The comparison of all of the ab initio predicted and experimentally obtained quantities is included. Both, the purely ab initio methods based on the Dirac(-Breit) equation (DHF, MCDHF, KRCI, CCSD) and the density functional methods (DFT (b3-lyp/def-SVP), TDDFT (bh-lyp/defSVP)) were used. This work tries to reproduce and further develop the study of uranyl-sulphates done by Jakub Šebera.
- 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 generally - the solution composition). The comparison of all of the ab initio predicted and experimentally obtained quantities is included. Both, the purely ab initio methods based on the Dirac(-Breit) equation (DHF, MCDHF, KRCI, CCSD) and the density functional methods (DFT (b3-lyp/def-SVP), TDDFT (bh-lyp/defSVP)) were used. This work tries to reproduce and further develop the study of uranyl-sulphates done by Jakub Šebera. (en)
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| Title
| - Theoretical Chemistry Study of Uranyl(VI)-Sulphate Complex species
- Theoretical Chemistry Study of Uranyl(VI)-Sulphate Complex species (en)
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| skos:prefLabel
| - Theoretical Chemistry Study of Uranyl(VI)-Sulphate Complex species
- Theoretical Chemistry Study of Uranyl(VI)-Sulphate Complex species (en)
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| skos:notation
| - RIV/68407700:21340/14:00224397!RIV15-MSM-21340___
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/68407700:21340/14:00224397
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - Uranyl(VI)-Sulphate; Ab initio calculation; DFT (B3-LYP, BH-LYP); Pseudopotential; TDDFT; Dirac equation; Dirac-Breit-Coulomb Hamiltonian; Dirac-Hartree-Fock; Stability constant; Vibrational modes (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...UplatneniVysledku
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| http://linked.open...iv/tvurceVysledku
| - Višňák, Jakub
- Sobek, Lukáš
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| http://localhost/t...ganizacniJednotka
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