Exciton scattering on symmetric branching centers in conjugated molecules.

The journal of physical chemistry. B

PubMedID: 21194223

Li H, Wu C, Malinin SV, Tretiak S, Chernyak VY. Exciton scattering on symmetric branching centers in conjugated molecules. J Phys Chem B. 2011;115(18):5465-75.
The capability of the exciton scattering approach, an efficient methodology for excited states in branched conjugated molecules, is extended to include symmetric triple and quadruple joints that connect linear segments on the basis of the phenylacetylene backbone. The obtained scattering matrices that characterize these vertices are used in application of our approach to several test structures, where we find excellent agreement with the transition energies computed by the reference quantum chemistry. We introduce topological charges, associated with the scattering matrices, which help to formulate useful relations between the number of excitations in the exciton band and the number of repeat units. The obtained features of the scattering phases are analyzed in terms of the observed excited state electronic structure.