Evolution of the third-order molecular polarizability in polyenes: A local view from atomic charge derivatives

V. M. Geskin*, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

38 Scopus citations

Abstract

The origin and chain length evolution of the static third-order polarizability, γ, are discussed in polyenes up to C80H82 via a local analysis of atomic π-orbital electric field-induced polarizations, i.e., of γ charges and their moments. This conceptually and computationally simple approach allows one to obtain a visual representation of the local contributions to γ. The patterns of these local contributions are observed to change qualitatively as a function of chain length; the end parts of the molecule dominate the third-order response at moderate chain lengths, while the contributions from the inner section are responsible for the slow chain-length saturation.

Original languageEnglish (US)
Pages (from-to)6163-6168
Number of pages6
JournalJournal of Chemical Physics
Volume109
Issue number14
DOIs
StatePublished - 1998
Externally publishedYes

ASJC Scopus subject areas

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

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