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Studium elektronových přeskoků v systému konjugovaných molekul metodami kvantové mechaniky. / Quantum mechanical study of the electron hoping processes of conjugated systems.

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

Identiferoai:union.ndltd.org:nusl.cz/oai:invenio.nusl.cz:435574
Date January 2020
CreatorsFatková, Kateřina
ContributorsPospíšil, Miroslav, Pittner, Jiří
Source SetsCzech ETDs
LanguageCzech
Detected LanguageEnglish
Typeinfo:eu-repo/semantics/masterThesis
Rightsinfo:eu-repo/semantics/restrictedAccess

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