Exciton scattering approach for branched conjugated molecules and complexes. III. Applications.
The exciton scattering (ES) approach is an efficient tool to calculate the excited states electronic structure in large branched polymeric molecules. Using the previously extracted parameters, we apply the ES approach to a number of phenylacetylene-based test molecules. Comparison of ES predictions with direct quantum chemistry results for the excitation energies shows an agreement within several meV. The ES framework provides powerful insights into photophysics of macromolecules by revealing the connections between the molecular structure and the properties of the collective electronic states, including spatial localization of excitations controlled by the energy.
Wu
Chao
C
Department of Chemistry, Wayne State University, 5101 Cass Avenue, Detroit, Michigan 48202, USA.
Malinin
Sergey V
SV
Tretiak
Sergei
S
Chernyak
Vladimir Y
VY