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

• Published in: Chemical physics Vol. 275; no. 1; pp. 285 - 306
• Main Authors: Van der Auweraer, Mark, Scheblykin, Ivan
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 2002
• ISSN: 0301-0104
• DOI: 10.1016/S0301-0104(01)00528-6

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.