Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains

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Abstract

The RHF/6-31G longitudinal vibrational second hyperpolarizabilities of increasingly longer polyacetylene chains have been computed within the double harmonic approximation. The [α2]0,0 contribution converges rapidly with chain length to an asymptotic limit 30% larger than its electronic counterpart. The [μβ]0,0 term converges much more slowly. It is only 4% of the electronic term for C16H18, the longest oligomer considered here, but the ratio is growing rapidly with chain length.

Original languageEnglish
Pages (from-to)1047-1050
Number of pages4
JournalSynthetic Metals
Volume85
Issue number1-3
Publication statusPublished - 15 Mar 1997

Keywords

  • Ab initio quantum chemical methods and calculations
  • Non-linear optical properties
  • Polyacetylene and derivatives

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