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Quantum mechanical study of the electron hoping processes of conjugated systems.
Fatková, Kateřina ; Pospíšil, Miroslav (advisor) ; Pittner, Jiří (referee)
This thesis uses previously proposed methodology for simulations of all-trans- polyenes with conjugated systems. Dynamic properties, especially the mean lifeti- mes of the excited states, of these molecules were systematically simulated. Obta- ined data shows that the method is still too time-consuming for polyene molecules with more than 20 carbon atoms, including most carotenoids. Thus, a study of active space reduction was performed with the model tetradecaheptaene molecule with regards to excited state mean lifetimes. A new, less time-consuming method would need further simulation studies. Moreover, static spectra of the these mo- lecules were studied as well, yielding a comparison of different DFT and ab-initio approaches. 1
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Quantum mechanical study of the electron hoping processes of pigments from photosystems. Simulation of absorption and emission photoelectron spectra.
Cajzl, Radim ; Burda, Jaroslav (advisor) ; Slavíček, Petr (referee)
Title: Quantum mechanical study of the electron hoping processes of pig- ments from photosystems. Simulation of absorption and emission photoelectron spectra. Author: Bc. Radim Cajzl Department: Department of Chemical Physics and Optics Supervisor: prof. RNDr. Ing. Jaroslav Burda, DrSc., Department of Chemical Physics and Optics Abstract: The aim of this thesis is to develop a methodology for simulation of dynamical properties of carotenoids by OMx method combined with surface electron hopping. We use linear conjugated polyenes: ethene, butadiene, hexa- triene up to polyenes with 22 carbon atoms as model systems. First, the spectra are calculated with sufficiently good agreement with the experimental data by both correct order of excited states and small deviation from experimental data. These results are used for electron surface hopping for calculation of mean lifetimes of excited states of studied polyenes. Calculated lifetimes are of the same order as experimental data for butadiene, hexatriene and octatetraene. Calculated lifetimes for poleynes with 20 resp. 22 carbon atoms agree well with chemically analogous carotenoids. Keywords: quantum mechanics, photoelectron spectra, pigments of photosys- tems, elecrton transitions, molecular and electronic dynamics
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