Berlin 2008 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 33: Molecular Structure

CPP 33.5: Talk

Thursday, February 28, 2008, 16:00–16:15, C 230

Mixed Quantum-Classical Simulations of Optical Spectra: Pheophorbide-a Butanediamine Dendrimers in Ethanol — •Hui Zhu, Volkhard May, Steffen Hackbarth, and Beate Röder — Institut für physik, Humboldt-Universität zu Berlin, Newtonstraße 15, D-12489 Berlin, Germany

Linear absorbance and time-resolved luminescence spectra are calculated in combining an improved exciton model with classical path approximation npT-ensemble MD simulations [1,2]. The exciton model includes an excitonic coupling based on ab initio electronic structure calculations, single pheophorbide-a excitation energy fluctuations due to solvent dynamics and structure fluctuations of the whole dendrimeric complex, and a separate account for intra chromophore vibrations. All computed spectra are compared with measured data and reproduce the observed trends when increasing the number of included pheophorbide-a molecules from 4 to 32.

[1] H. Zhu, V. May, B. Röder, M. E. Madjet, and Th. Renger, Chem. Phys. Lett. 444 , 118(2007).

[2] H. Zhu, V. May, B. Röder, and Th. Renger, J. Chem. Phys. (submitted).