Coupled-cluster approach for studying the optical properties of charged π-conjugated oligomers

A. Ye, Z. Shuai*, D. Beljonne, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

4 Scopus citations


We have developed a size-consistent correlated quantum-chemical approach, the coupled-cluster equation of motion (CC-EOM) method, to describe the charged excited states of conjugated materials. We apply this formalism to study a variety of conjugated oligomers: polyenes, oligophenylenevinylenes, oligothiophenes, and oligophenylenes. The transition energies and absorption intensities of the positively charged species are calculated. In all cases, two subgap absorption features are found to dominate the optical spectrum, which are the characteristic optical signatures for polarons in conjugated materials. The relative intensity of these two bands and the dependence on chain length and chemical structure are analyzed. Excellent agreement is found with experimental data.

Original languageEnglish (US)
Pages (from-to)1077-1078
Number of pages2
JournalSynthetic Metals
Issue number1-3
StatePublished - Apr 4 2003
Externally publishedYes
EventICSM 2002 - Shanghai, China
Duration: Jun 29 2002Jul 5 2002


  • Optical absorption and emission spectroscopy
  • Semi-empirical models and model calculations

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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