München 2004 – wissenschaftliches Programm

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MO: Molekülphysik

MO 12: Poster I

MO 12.21: Poster

Dienstag, 23. März 2004, 14:00–16:00, Schellingstr. 3

Electron and nuclear density dynamics in model systems — •Marco Erdmann and Volker Engel — Institut für Physikalische Chemie, Am Hubland, 97074 Würzburg, Germany

We study the correlated electronic and nuclear quantum dynamics in model systems which allow for a numerically exact solution of the time–dependent Schrödinger equation. The influence of non–adiabatic couplings on absorption spectra is investigated and temporal changes in the electronic and nuclear densities during laser induced spectroscopic transitions are analyzed. The time–dependent localization of electrons within the system is characterized with the help of the ELF (electron localization function) in the case of parallel spin and by an analogous function for anti-parallel spin.