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Portrait of Tönu Pullerits; Photo: Kennet Ruona

Tönu Pullerits

Professor

Portrait of Tönu Pullerits; Photo: Kennet Ruona

Excitonic coupling in polythiophenes: Comparison of different calculation methods

Author

  • Wichard Beenken
  • Tönu Pullerits

Summary, in English

In conjugated polymers the optical excitation energy transfer is usually described as Forster-type hopping between so-called spectroscopic units. In the simplest approach using the point-dipole approximation the transfer rate is calculated based on the interaction between the transition dipoles of two spectroscopic units. In the present work we compare this approach with three others: The line-dipole approximation, the Coulomb integral between the transition densities, and a quantum-chemical calculation of the interacting dimer as entity. The latter two approaches are based on the semiempirical method ZINDO. The line-dipole approximation is an attractive compromise between computational effort and precision for calculations of the excitonic coupling in extended conjugated polymers. (C) 2004 American Institute of Physics.

Department/s

  • Chemical Physics

Publishing year

2004

Language

English

Pages

2490-2495

Publication/Series

Journal of Chemical Physics

Volume

120

Issue

5

Document type

Journal article

Publisher

American Institute of Physics (AIP)

Topic

  • Atom and Molecular Physics and Optics

Status

Published

Research group

  • Pullerits

ISBN/ISSN/Other

  • ISSN: 0021-9606