SAMOP 2023 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 20: Poster III

MO 20.4: Poster

Donnerstag, 9. März 2023, 16:30–19:00, Empore Lichthof

Information theoretical approach to coupled electron-nuclear wave packet dynamics: Time-dependent differential Shannon entropies — •Peter Schürger and Volker Engel — Universität Würzburg, Institut für Physikalische und Theoretische Chemie, Emil-Fischer-Str. 42, 97074 Würzburg, Germany

We study differential Shannon entropies determined from position space quantum probability densities in a coupled electron-nuclear system. In calculating electronic and nuclear entropies, one gains information about the localization of the respective particles and also about the correlation between them. For a Born-Oppenheimer (BO) dynamics the correlation decreases at times when the wave packet reaches the classical turning points of its motion. If a strong non-adiabtic coupling is present, leading to a large population transfer between different electronic states, the electronic entropy is approximately constant. Then, the time-dependence of the entropy reflects theinformation on the nucleus alone, and the correlation is absent. A decomposition of the entropy into contributions from the participating electronic states reveals insight into the state-specific population and nuclear wave packet localization.