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

Chao Wu, Sergey V. Malinin, Sergei Tretiak, Vladimir Y. Chernyak

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

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.

Original languageEnglish
Article number174112
JournalJournal of Chemical Physics
Volume129
Issue number17
DOIs
Publication statusPublished - 2008
Externally publishedYes

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