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American Chemical Society, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 18(115), p. 5465-5475, 2010

DOI: 10.1021/jp110317d

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Exciton Scattering on Symmetric Branching Centers in Conjugated Molecules

Journal article published in 2010 by Hao Li ORCID, Chao Wu, Sergey V. Malinin, Sergei Tretiak ORCID, Vladimir Y. Chernyak
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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.