Excitonic coupling in polythiophenes: Comparison of different calculation methods

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.

• Author: Wichard Beenken; Tönu Pullerits
• Department/s: Chemical Physics
• Publishing year: 2004
• Language: English
• Pages: 2490-2495
• Publication/Series: Journal of Chemical Physics
• Volume: 120
• Issue: 5
• Links: http://dx.doi.org/10.1063/1.1636460
• Document type: Journal article
• Publisher: American Institute of Physics (AIP)
• Topic: Atom and Molecular Physics and Optics
• Status: Published
• ISBN/ISSN/Other: ISSN: 0021-9606