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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 18: Poster: Transport and Spectroscopy in Molecular Nanostructures (Intersectional Session with MO)

CPP 18.2: Poster

Dienstag, 15. März 2011, 18:00–20:00, P1

Transient Absoption of Pheophorbide-a Supramolecular Complexes Determined in a Mixed Quantum-Classical Description — •Jörg Megow, Yaroslav R. Zelinskyy, Beate Röder, and Volkhard May — Institut für Physik, Humboldt-Universität zu Berlin, Newtonstraße 15, D-12489 Berlin, Germany

A mixed quantum classical approach for the calculation of nonlinear optical properties of large chromophore complexes in solution is proposed. The complex is formed by a butanediamine dendrimer to which four pheophorbide-a molecules are covalently linked. While all nuclear coordinates are described classically by carrying out room-temperature MD-simulations the electronic excitations are treated quantum mechanically utilizing a Frenkel-exciton model. The computations are applied to study transient absorption measured in a pump-probe scheme. Different signatures of excitation energy redistribution appearing on a 1 to 5 ps time scale* are uncovered.

*J. Megow et al., Theodor Förster commemorative issue, ChemPhysChem (submitted)