Theoretical study on the absorption spectra of pseudoisocyanine bromide (PIC-Br) molecular J-aggregates Original Research Article

The linear dichroic absorption spectrum of pseudoisocyanine bromide (PIC-Br) molecular J-aggregates is theoretically analyzed by using the dynamical coherent potential approximation and numerical calculations. The absorption spectra with the electric field polarization parallel and perpendicular to the one-dimensional axis of the oriented J-aggregates are well explained in terms of Davydov components. Above the one-phonon continuum in the dispersion curve of the exciton–phonon system, splitting off of an exciton polaron band is observed. This exciton polaron state is assigned to the largest peak in the case of the latter polarization. The absorption intensity differences between the lowest peak and the 2nd peak observed in two polarization conditions are simply explained by the character of relevant states.