π Electron calculations for predicting non-linear optical properties of molecules

D. Li*, T. J. Marks, Mark A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

72 Scopus citations

Abstract

The vector (observable) part of the hyperpolarizability tensor for frequency doubling, βvec( -2ω; ω, ω), is calculated using perturbation theory and the PPP model Hamiltonian. Calculations for a dozen representative molecules show that this method yields results in excellent agreement with experiment both for fairly strong and for quite weak optical non-linearity. Thus PPP-type calculations should be useful in understanding π electron molecular non-linear optical properties.

Original languageEnglish (US)
Pages (from-to)370-375
Number of pages6
JournalChemical Physics Letters
Volume131
Issue number4-5
DOIs
StatePublished - Jan 1 1986

ASJC Scopus subject areas

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

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