Trajectory-based approaches to vibronic spectroscopy of molecular systems Karsten, Sven , 1989- (VerfasserIn) Kühn, Oliver , 1964- (AkademischeR BetreuerIn) Barbatti, Mario (AkademischeR BetreuerIn) Geva, Eitan (AkademischeR BetreuerIn) Universität Rostock (Grad-verleihende Institution) Universität Rostock Mathematisch-Naturwissenschaftliche Fakultät (Grad-verleihende Institution) Text theses Text Hochschulschrift 2018 2018 eng electronic resourceremoteComputermedienOnline-Ressource1 Online-Ressource The goal of this thesis is to bridge the gap between the two standard theoretical approaches to vibronic spectroscopy via trajectory-based methods. As the starting point, a generalized time-correlation function is introduced and the ring-polymer molecular dynamics method is generalized to vibronic transitions, yielding an improvement over known classical approximations. Further, the vibronic spectrum is evaluated via the Matsubara dynamics. Employing an ad-hoc modification, the sign problem of the Matsubara method can be circumvented and the spectra of model systems are adequately simulated.<eng> vorgelegt von Sven Karsten Enthält Zeitschriftenartikel GutachterInnen: Oliver Kühn (Universität Rostock, Institut für Physik) ; Mario Barbatti (Aix-Marseille Université, Institut de Chimie Radicalaire) ; Eitan Geva (University of Michigan, Department of Chemistry) Dissertation Universität Rostock 2019 530 539.6 530 UQ 5600 33.07 33.23 http://purl.uni-rostock.de/rosdok/id00002484 https://doi.org/10.18453/rosdok_id00002484 https://nbn-resolving.org/urn:nbn:de:gbv:28-rosdok_id00002484-6 https://d-nb.info/1293656739/34 Trajectory-based approaches to vibronic spectroscopy of molecular systems--(DE-627)1669527514 urn:nbn:de:gbv:28-rosdok_id00002484-6 doi: 10.18453/rosdok_id00002484 oclc: 1135498284 ppn: (DE-627)1669243362