Exciton scattering approach for branched conjugated molecules and complexes. II. Extraction of the exciton scattering parameters from quantum-chemical calculations.
We obtain the parameters of the exciton scattering (ES) model from the quantum-chemical calculations of the electronic excitations in simple phenylacetylene-based molecules. We determine the exciton dispersion and the frequency-dependent scattering matrices which describe scattering properties of the molecular ends as well as of meta- and orthoconjugated links. The extracted functions are smooth, which confirms the validity of the ES picture. We find a good agreement between the ES and quantum-chemical results for the excitation energies in simple test molecules.
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