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Baumeier B, Andrienko D, Ma Y, et al. Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory. J Chem Theory Comput. 2012;8(3):997-1002doi: 10.1021/ct2008999.
Baumeier, B., Andrienko, D., Ma, Y., & Rohlfing, M. (2012). Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory. Journal of chemical theory and computation, 8(3), 997-1002. https://doi.org/10.1021/ct2008999
Baumeier, Björn, et al. "Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory." Journal of chemical theory and computation vol. 8,3 (2012): 997-1002. doi: https://doi.org/10.1021/ct2008999
Baumeier B, Andrienko D, Ma Y, Rohlfing M. Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory. J Chem Theory Comput. 2012 Mar 13;8(3):997-1002. doi: 10.1021/ct2008999. Epub 2012 Mar 02. PMID: 26593361.
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J Chem Theory Comput. 2012 Mar 13;8(3):997-1002. doi: 10.1021/ct2008999. Epub 2012 Mar 02.

Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory.

Journal of chemical theory and computation

Björn Baumeier, Denis Andrienko, Yuchen Ma, Michael Rohlfing

Affiliations

  1. Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
  2. Department of Physics, University of Osnabrück, Barbarastr. 12, 49069 Osnabrück, Germany.

PMID: 26593361 DOI: 10.1021/ct2008999

Abstract

Excited states of dicyanovinyl-substituted oligothiophenes are studied using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. By varying the number of oligomer repeat units, we investigate the effects of resonant-antiresonant transition coupling, dynamical screening, and molecular conformations on calculated excitations. We find that the full dynamically screened Bethe-Salpeter equation yields absorption and emission energies in good agreement with experimental data. The effect of resonant-antiresonant coupling on the first singlet π → π* excitation monotonically decreases with increasing size of the molecule, while dynamical screening effects uniformly lower the excitation energies.

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