Berlin 2014 – scientific programme
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MO: Fachverband Molekülphysik
MO 10: Posters 2: Biomolecules, Energy Transfer, Clusters, Quantum Chemistry, Molecular Dynamics and Chirality
MO 10.23: Poster
Tuesday, March 18, 2014, 16:30–18:30, Spree-Palais
Laser-Driven Wave Packet Dynamics of Metal-Dicarbonyls — •Mateusz Lisaj and Oliver Kühn — Institute of Physics, University of Rostock, Rostock, Germany
Metal-carbonyls play important roles in physiological and catalytic processes. In this contribution we aim at obtaining fundamental insight into the interactions responsible for bond dissociation by applying shaped laser pulses to steer molecular quantum dynamics. Specifically, CpCo(CO)2 is studied on the basis of a four-dimensional reactive potential energy surfaces, containing the two carbonyl vibrations as well as the respective metal-carbonyl bond dissociation coordinates. Potential end dipole moment surfaces are obtained using density functional theory with the B3LYP functional and the LanL2DZ basis set. The time-dependent Schrödinger equation is solved employing the multiconfiguration time-dependent Hartree method. Laser pulse optimization is performed with the goal to transfer as much energy as possible from the initially excited carbonyl vibration onto the metal-carbonyl bond such as to trigger bond breaking.