Excitonic couplings and electronic coherence in bridged naphthalene dimers.
The electronic excitations of naphthalene and a family of bridged naphthalene dimers are calculated and analyzed by using the Collective Electronic Oscillator method combined with the oblique Lanczos algorithm. All experimentally observed trends in absorption profiles and radiative lifetimes are reproduced. Each electronic excitation is linked to the corresponding real-space transition density matrix, which represents the motions of electrons and holes created in the molecule by photon absorption. Two-dimensional plots of these matrices help visualize the degree of exciton localization and explain the dependence of the electronic interaction between chromophores on their separation.
Tretiak
S
S
Department of Chemistry and Rochester Theory Center for Optical Science and Engineering, University of Rochester, P.O. Box 270216, Rochester, NY 14627-0216, USA.
Zhang
W M
WM
Chernyak
V
V
Mukamel
S
S