Tuning of large second hyperpolarizabilities in organic conjugated compounds

F. Meyers*, S. R. Marder, B. M. Pierce, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

34 Scopus citations


The geometry of a typical polymethine dye is tuned as a function of an external electric field from a neutral structure to a zwitterionic (charge-separated) structure. The corresponding evolutions of the ground and excited states and the nonlinear optical response are calculated at the correlated level. Analysis of the results allows us to determine a consistent three-term model for the second hyperpolarizability. This model rationalizes recent experimental data and can be exploited to optimize γ in either a positive or negative sense.

Original languageEnglish (US)
Pages (from-to)171-176
Number of pages6
JournalChemical Physics Letters
Issue number1-3
StatePublished - Sep 30 1994
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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