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Mixed Quantum Classical Simulations of Electronic Excitation Energy Transfer and Related Optical Spectra: Supramolecular Pheophorbide–a Complexes in Solution

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Book cover Energy Transfer Dynamics in Biomaterial Systems

Part of the book series: Springer Series in Chemical Physics ((CHEMICAL,volume 93))

Abstract

Photoinduced electronic excitation energy transfer in chromophore complexes is studied by utilizing a mixed quantum classical methodology. In order to describe the electronic excitations a Frenkel–exciton model is used and treated quantum mechanically while all nuclear coordinates are described classically, finally by carrying out room-temperature MD simulations. The theory is applied to chromophore complexes dissolved in ethanol, with the single complex formed by a butanediamine dendrimer to which pheophorbide–a molecules are covalently linked. The improved exciton model introduced for the description of the chromophore complex accounts for charge distributions in the chromophores electronic ground and excited state. It also includes a correct description of the excitonic coupling among different chromophores by introducing atomic centered transition charges. Excitation energy transfer, linear absorbance, and time and frequency resolved luminescence are computed and a good agreement with measured data is found.

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Authors and Affiliations

  1. Institut fϋr Physik, Humboldt-Universität zu Berlin, Newtonstraße 15, D-12489, Berlin, F. R., Germany

    Hui Zhu & Volkhard May

Authors
  1. Hui Zhu
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  2. Volkhard May
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Correspondence to Volkhard May .

Editor information

Editors and Affiliations

  1. Department de chimie, UMR 8642 due CNRS, Ecole Normale Superieure, rue Lhomond 24, Paris CX 05, 75231, France

    Irene Burghardt

  2. Institut für Physik, AG Halbleitertheorie, Humboldt-Univ. Berlin, Newtonstr. 15, Berlin, 12489, Germany

    V. May

  3. Physical Chemistry Division, University Florida, New Physics Building 2318, Gainesville, 32611-8435, USA

    David A. Micha

  4. Dept. Chemistry, University of Houston, Houston, 77204-5003, USA

    E. R. Bittner

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Zhu, H., May, V. (2009). Mixed Quantum Classical Simulations of Electronic Excitation Energy Transfer and Related Optical Spectra: Supramolecular Pheophorbide–a Complexes in Solution. In: Burghardt, I., May, V., Micha, D., Bittner, E. (eds) Energy Transfer Dynamics in Biomaterial Systems. Springer Series in Chemical Physics, vol 93. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-02306-4_2

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