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Excitonic coupling in polythiophenes: Comparison of different calculation methods

Beenken, Wichard LU and Pullerits, Tönu LU (2004) In Journal of Chemical Physics 120(5). p.2490-2495
Abstract
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... (More)
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. (Less)
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author
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type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
120
issue
5
pages
2490 - 2495
publisher
American Institute of Physics (AIP)
external identifiers
  • pmid:15268391
  • wos:000188498400048
  • scopus:1442330502
ISSN
0021-9606
DOI
10.1063/1.1636460
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
id
10ce4369-d0ba-478e-8224-44f738a0a57c (old id 139125)
date added to LUP
2016-04-01 12:19:51
date last changed
2022-04-21 05:59:40
@article{10ce4369-d0ba-478e-8224-44f738a0a57c,
  abstract     = {{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       = {{Beenken, Wichard and Pullerits, Tönu}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  number       = {{5}},
  pages        = {{2490--2495}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{Journal of Chemical Physics}},
  title        = {{Excitonic coupling in polythiophenes: Comparison of different calculation methods}},
  url          = {{http://dx.doi.org/10.1063/1.1636460}},
  doi          = {{10.1063/1.1636460}},
  volume       = {{120}},
  year         = {{2004}},
}