Continuous symmetry analysis of hyperpolarizabilities. Characterization of the second-order nonlinear optical response of distorted benzene

David R. Kanis, Jason S. Wong, Tobin J. Marks, Mark A. Ratner, Hagit Zabrodsky, Shahar Keinan, David Avnir

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A direct relation between the first hyperpolarizability, β, of noncentrosymmetric molecular structures and the metric centrosymmetricity content, S(i), of such structures is shown for the first time. For a series of systematic, in-plane distortions (stretch, pull, shift, and squish deformations) of the model NLO chromophore benzene, we find a convincing monotonic relationship between calculated values of β and S(i). These results suggest that the dominant variation in β for these structures arises from the change in oscillator strength. More striking, these comparisons demonstrate the utility of the S(i) metric in correlating observable behavior with symmetry content.

Original languageEnglish
Pages (from-to)11061-11066
Number of pages6
JournalJournal of Physical Chemistry
Issue number28
Publication statusPublished - Jan 1 1995


ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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