Hamburg 2009 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 13: Molekülphysik Poster 1
MO 13.8: Poster
Dienstag, 3. März 2009, 16:30–19:00, VMP 8 Foyer
Photoisomerization of C5H4NH: Molecular symmetry, non-adiabatic couplings and quantum dynamics — Michael Baer1, Omar Deeb2, Salih Jabour2, •Monika Leibscher3, Jörn Manz3, and Shmuel Zilberg4 — 1Fritz Haber Institut for Molecular Dynamics, The Hebrew University of Jerusalem, Israel — 2Faculty of Pharmacy, Al-Quds University, Palestine — 3Institut für Chemie und Biochemie, Freie Universität Berlin, Germany — 4Department of Physical Chemistry and Farkas Center for Light Induced Processes, The Hebrew University of Jerusalem, Israel
An important step towards the design of laser pulses for the control of torsional switches is the evaluation of the relevant non-adiabatic coupling terms (NACTs) which may induce the transition from the photo-excited reactant to the product. Prominent effects are expected near conical intersections. We derive the symmetry properties of the conical intersections and NACTs according to the molecular symmetry group which may serve to test quantum chemistry calculations of the NACTs. Those symmetry results are demonstrated for the model system C5H4NH which has the molecular symmetry C2v(M). Moreover, we show that the NACTs of C5H4NH obey quantization rules. We present the results of quantum dynamical simulations of laser induced molecular torsion on the three coupled electronic states and show how the torsional dynamics depends on the strength and symmetry of the NACTs.
Financial support by the Deutsche Forschungsgemeinschaft (project Ma 515/22-2) is gratefully acknowledged.