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Accurate multireference calculations of electronic states and their selected properties for organic and bioinorganic molecules.
 Chalupský, Jakub ; Havlas, Zdeněk (advisor) ; Straka, Michal (referee) ; Nachtigallová, Dana (referee)
Presented thesis is focused on the investigation of the lowest electronic states and some of their properties in the molecules lacking in closed-shell configuration. Thesis is divided into two parts - first part deals with biradicals, second with transition-metal compounds. In the first part, we show that the so far rarely observed inverse heavy-atom effect could be in methylcarbenes achieved by changing the substituent. While bromo substitu- tion of methylcarbene strengthens the spin-orbit coupling between S0 and T1 states, the presence of germyl group decreases SOC. According to our results, a decrease in SOC caused by the germyl group should reduce the probability of both radiationless and ra- diative S0/T1 transitions. We ascribe the qualitatively different effect of the substituents to absence of the lone pairs of GeH3 group and we show that the contributions of heavy atoms are mainly caused by interactions of their p orbitals. Moreover, inverse heavy-atom effect seems to be additive and multiple substitutions may lead to its strong enhance- ment. We further suggest new approach to possible measurement of the parity-violation effects in chiral molecules based on the electronic-energy shifts of the components of the lowest triplet of a biradical. It seems that the best candidates among systems studied...
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