Mixed quantum-classical modelling of non-linear optical spectra

van der Vegte, C., 2015, [Groningen]: University of Groningen. 116 p.

Research output: ThesisThesis fully internal (DIV)Academic

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  • Cornelis van der Vegte
In this thesis we study dynamical processes like energy transport and structural changes in complex molecular systems including light harvesting complexes and synthetic molecules. Due to the development of advanced laser technologies such dynamics can be followed on ultrashort timescales of the order of picoseconds (a millionth of a millionth of a second). In such experiments the applied laser pulses result in vibrational or electronic excitations of the pigments, which frequencies are identical to the frequency of the absorbed light. The absorption frequencies of the pigments depend on the structure of their local environment and, therefore, are sensitive to dynamics. By applying multiple laser pulses, information on the dynamics of the environment surrounding the pigments and on the energy transfer between pigments can be obtained with extreme temporal resolution. To disentangle between effects resulting from environmental dynamics and energy transport, however, theoretical models and simulations allowing for a general description of both the pigments and their environment are needed. In this thesis we develop such methods and compare our results to experiments. We apply our method to study the absorption and energy transport properties of the photosynthetic system of purple bacteria, which is found to be extremely efficient due to the circular ordening of the pigments. Understanding the efficient transport properties of such natural complexes is important since it may lead to the development of novel artificial light harvesting complexes and energy transport systems. Furthermore, we unravel hydrogen bond dynamics in synthetic molecules, successfully describing experimental data.
Original languageEnglish
QualificationDoctor of Philosophy
Awarding Institution
Award date17-Apr-2015
Place of Publication[Groningen]
Print ISBNs978-90-367-7706-3
Electronic ISBNs978-90-367-7706-6
Publication statusPublished - 2015

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