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An attempt to bridge the gap between computation and experiment for nonlinear optical properties: Macroscopic susceptibilities in solution

Journal of Physical Chemistry A, ISSN: 1089-5639, Vol: 104, Issue: 20, Page: 4690-4698
2000
  • 140
    Citations
  • 0
    Usage
  • 31
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    140
    • Citation Indexes
      140
  • Captures
    31

Article Description

We present a new methodology, working within the framework of the Polarizable Continuum Model, that derives quantities directly comparable with data from nonlinear optical (NLO) experiments on liquid solutions through computed molecular properties. The procedure does not require any knowledge of preliminary experimental data (as do some semiempirical methods) but permits one to obtain the final molar property (specifically, the macroscopic susceptibilities) in terms of effective molecular dipoles and (hyper)polarizabilities. The latter are obtained through an ab initio description of the molecule of interest when it is mutually interacting with the surrounding medium, which is represented by a continuum dielectric. Numerical applications, and the related comparisons with experiments, are presented for refractive and permittivity first-order processes and for third-order EFISH (electric-field-induced second harmonic generation) experiments for 4-nitroaniline (pNA) and 3,5-dinitroaniline (3,5-DNA) in liquid dioxane at room temperature. © 2000 American Chemical Society.

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