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

Content Provider	Semantic Scholar
Author	Wu, Chao Malinin, Sergey V. Tretiak, Sergei Chernyak, Vladimir Y.
Copyright Year	2008
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.
Starting Page	174112
Ending Page	174112
Page Count	1
File Format	PDF HTM / HTML
DOI	10.1063/1.3005648
PubMed reference number	19045338
Journal	Medline
Volume Number	129
Issue Number	17
Alternate Webpage(s)	http://cnls.lanl.gov/~serg/postscript/JChemPhys_129_174112.pdf
Alternate Webpage(s)	https://doi.org/10.1063/1.3005648
Journal	The Journal of chemical physics
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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