Triplet energies of pi-conjugated polymers
2006 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 424, no 03-jan, 23-27 p.Article in journal (Refereed) Published
We report time-dependent density functional theory calculations of singlet-triplet splittings (S-0-T-1) and triplet-triplet (T-1-T-n) excitation energies of a range of conjugated polymers with relevance as light emitting diode materials. The errors obtained from the computed results are discussed in terms of maximum and mean deviation values in comparison with experimental data. The theoretical methodology shows in general a sufficient agreement to warrant its use for prediction of polymer (S-0-T-1) and (T-0-T-1) excitation energies. We confirm that spin contamination of the triplet state is not a serious problem when computing triplet-triplet spectra of organic oligomers.
Place, publisher, year, edition, pages
2006. Vol. 424, no 03-jan, 23-27 p.
density-functional theory, organic-molecules, excitation-energies, excited-states, absorption, phosphorescence, approximation, chromophores, azabenzenes, limiter
IdentifiersURN: urn:nbn:se:kth:diva-15750DOI: 10.1016/j.cplett.2006.04.020ISI: 000238301300005ScopusID: 2-s2.0-33646843946OAI: oai:DiVA.org:kth-15750DiVA: diva2:333792
QC 201005252010-08-052010-08-052010-12-03Bibliographically approved