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Li H, Malinin SV, Tretiak S, et al. Exciton scattering approach for branched conjugated molecules and complexes. IV. Transition dipoles and optical spectra. J Chem Phys. 2010;132(12):124103doi: 10.1063/1.3366521.
Li, H., Malinin, S. V., Tretiak, S., & Chernyak, V. Y. (2010). Exciton scattering approach for branched conjugated molecules and complexes. IV. Transition dipoles and optical spectra. The Journal of chemical physics, 132(12), 124103. https://doi.org/10.1063/1.3366521
Li, Hao, et al. "Exciton scattering approach for branched conjugated molecules and complexes. IV. Transition dipoles and optical spectra." The Journal of chemical physics vol. 132,12 (2010): 124103. doi: https://doi.org/10.1063/1.3366521
Li H, Malinin SV, Tretiak S, Chernyak VY. Exciton scattering approach for branched conjugated molecules and complexes. IV. Transition dipoles and optical spectra. J Chem Phys. 2010 Mar 28;132(12):124103. doi: 10.1063/1.3366521. PMID: 20370110.
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J Chem Phys. 2010 Mar 28;132(12):124103. doi: 10.1063/1.3366521.

Exciton scattering approach for branched conjugated molecules and complexes. IV. Transition dipoles and optical spectra.

The Journal of chemical physics

Hao Li, Sergey V Malinin, Sergei Tretiak, Vladimir Y Chernyak

Affiliations

  1. Department of Chemistry, Wayne State University, 5101 Cass Avenue, Detroit, Michigan 48202, USA.

PMID: 20370110 DOI: 10.1063/1.3366521

Abstract

The electronic excitation energies and transition dipole moments are the essential ingredients to compute an optical spectrum of any molecular system. Here we extend the exciton scattering (ES) approach, originally developed for computing excitation energies in branched conjugated molecules, to the calculation of the transition dipole moments. The ES parameters that characterize contributions of molecular building blocks to the total transition dipole can be extracted from the quantum-chemical calculations of the excited states in simple molecular fragments. Using these extracted parameters, one can then effortlessly calculate the oscillator strengths and optical spectra of various large molecular structures. We illustrate application of this extended ES approach using an example of phenylacetylene-based molecules. Absorption spectra predicted by the ES approach show close agreement with the results of the reference quantum-chemical calculations.

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