Mainz 2017 – scientific programme

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MO: Fachverband Molekülphysik

MO 16: Posters 3: Experimental Techniques and Theoretical Approaches

MO 16.17: Poster

Thursday, March 9, 2017, 17:00–19:00, P OG1

Correlated electron-nuclear dissociation dynamics: Classical versus quantum motion — •Julian Albert, Thomas Schaupp, and Volker Engel — Institut für Physikalische und Theoretische Chemie, Universität Würzburg, Emil-Fischer-Str. 42, 97074 Würzburg

We investigate the coupled electron-nuclear dynamics in a model system which undergoes dissociation. In choosing different initial conditions, the cases of adiabatic and non-adiabatic dissociation are realized. We treat the coupled electronic and nuclear motion in the complete configuration space so that classically, no surface hopping procedures have to be incorporated in the case that more than a single adiabatic electronic state is populated during the fragmentation. Concerning the highly anharmonic interaction potential, where it is expected that classical mechanics substantially deviates from quantum mechanics, it is found that the densities and fragmentation yields obtained from the two treatments are in astonishingly good agreement.