Exciton scattering approach for branched conjugated molecules and complexes. III. Applications

Chao Wu, Sergey V. Malinin, Sergei Tretiak, Vladimir Y. Chernyak
2008 Journal of Chemical Physics  
The exciton scattering ͑ES͒ 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
more » ... e connections between the molecular structure and the properties of the collective electronic states, including spatial localization of excitations controlled by the energy.
doi:10.1063/1.3005649 pmid:19045339 fatcat:mh3lfyms5vgcbozyw6miquimwm