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Freiburg 2024 – scientific programme

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MO: Fachverband Molekülphysik

MO 20: Theoretical Molecular Physics

MO 20.6: Talk

Thursday, March 14, 2024, 15:45–16:00, HS 3042

Open quantum system approach to non-adiabatic molecular physicsMichael Reitz1, •Nico Baßler2,3, Raphael Holzinger4, Ágnes Vibók5,6, Gábor Halász5, and Claudiu Genes3,21Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA — 2Department of Physics, Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), D-91058 Erlangen, Germany — 3Max Planck Institute for the Science of Light, D-91058 Erlangen, Germany — 4Institut für Theoretische Physik, Universität Innsbruck, A-6020 Innsbruck, Austria — 5Department of Information Technology, University of Debrecen, H-4002 Debrecen, Hungary — 6ELI-ALPS, ELI-HU Non-Profit Ltd, H-6720 Szeged, Hungary

Non-adiabatic molecular phenomena, i.e., processes due to the breakdown of the Born-Oppenheimer approximation, govern the fate of most photophysical and photochemical processes. We propose here an open quantum system approach based on quantum Langevin equations to non-adiabatic molecular physics, with relevance during or after the process of photoexcitation and in the presence of a dissipative, thermal environment. Based on a linear vibronic coupling model, we derive analytical expressions for the non-radiative transition rates of processes occurring at the intersection between two potential energy surfaces such as internal conversion and conical intersections. Our work allows for an intuitive understanding of these processes in terms of multi-phonon sidebands and establishes a connection between open quantum system dynamics, molecular quantum optics, and quantum chemistry.

Keywords: Nonadiabatic; Molecule; Analytical; Langevin equation; Open system

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