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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)
Please use this url to cite or link to this publication:
author
organization
publishing date
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
external identifiers
  • pmid:15268391
  • wos:000188498400048
  • scopus:1442330502
ISSN
0021-9606
DOI
10.1063/1.1636460
language
English
LU publication?
yes
id
10ce4369-d0ba-478e-8224-44f738a0a57c (old id 139125)
date added to LUP
2007-07-03 10:27:42
date last changed
2017-08-27 04:14:59
@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},
  series       = {Journal of Chemical Physics},
  title        = {Excitonic coupling in polythiophenes: Comparison of different calculation methods},
  url          = {http://dx.doi.org/10.1063/1.1636460},
  volume       = {120},
  year         = {2004},
}