Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains

Denis Jacquemin*, David Beljonne, Benoît Champagne, Victor Geskin, Jean-Luc Bredas, Jean Marie André

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

The computation of second-order polarizability tensor (β) components of polymethineimine oligomers was done with the semiempirical intermediate neglect of differential overlap (INDO) coupled either to finite-field real space or sum-over-states (SOS) approach. The sign reversal of the longitudinal β component was rationalized with chain length. Using a four-state SOS model, it was demonstrated that the shape of the β curve could be explained as resulting from the competition between two contributions of opposite signs. Those contributions were found to correspond to bond polarization and bond charge phenomena, in the framework of a real-space approach.

Original languageEnglish (US)
Pages (from-to)6766-6774
Number of pages9
JournalJournal of Chemical Physics
Volume115
Issue number14
DOIs
StatePublished - Oct 8 2001

ASJC Scopus subject areas

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

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