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American Institute of Physics, The Journal of Chemical Physics, 17(129), p. 174112

DOI: 10.1063/1.3005648

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Exciton scattering approach for branched conjugated molecules and complexes. II. Extraction of the exciton scattering parameters from quantum-chemical calculations

Journal article published in 2008 by 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

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.