Excitonic coupling in polythiophenes: Comparison of different calculation methods
(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:
https://lup.lub.lu.se/record/139125
- author
- Beenken, Wichard LU and Pullerits, Tönu LU
- organization
- publishing date
- 2004
- 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}}, }