Theoretical investigation of the nonlinear optical properties of oligomers of polythienylenemethylidene, a low band-gap material

C. Adant*, D. Beljonne, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

We present a theoretical investigation by the sum-over-states formalism of the static first- and third-order polarizabilities of thienylenemethylidene oligomers; following the incorporation of a single conjugated carbon between the rings, these compounds present a partially quinoid geometry. We use a multireference determinant singles-double configuration interaction approach to calculate excited-state energies, state dipole moments, and transition dipole moments which are introduced in the sum-over-states expressions. All the results are discussed in comparison to those obtained in thiophene oligomers of similar sizes; they indicate that the third-order polarizabilities are smaller for the methine-bridged compounds than for the corresponding thiophene oligomers. This feature is rationalized by analyzing the main optical (virtual excitation) channels that contribute to the nonlinear response.

Original languageEnglish (US)
Pages (from-to)8048-8054
Number of pages7
JournalThe Journal of chemical physics
Volume101
Issue number9
DOIs
StatePublished - Jan 1 1994

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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