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One-dimensionalJ-aggregates: Dependence of the properties of the exciton band on the model of the intermolecular coupling

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
275
Identifiers
DOI: 10.1016/s0301-0104(01)00528-6

Abstract

Abstract The spectral properties of one-dimensional thiacarbocyanine dye aggregates were simulated by the combination of exciton interaction with a diagonal energetic disorder. Contrary to previous models incorporating disorder, the exciton interaction was calculated using the transition densities obtained form PPP-wave functions and interactions between all molecules were considered. The effects of the aggregate size, non-nearest neighbor interactions, diagonal disorder and to some extent exciton phonon coupling on the spectral position of the maxima, the FWHM of the spectra and the superradiance are investigated for H- and J-aggregates at 298 and 20 K. At 298 K the experimental properties of H-aggregates and J-aggregates of 3,3 ′-disulfopropyl-5,5 ′-dichloro-carbocyanine with 1 molecule per unit cell are compared to the simulations.

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