Nonlinear optical properties of organic solids: ab initio polarizability and hyperpolarizabilities of nitroaniline derivatives

Chantal Daniel, Michel Dupuis

Research output: Contribution to journalArticle

118 Citations (Scopus)


The static dipole polarizability, first and second hyperpolarizability tensors of molecules with nonlinear optical characteristics are calculated via ab initio coupled-perturbed Hartree-Fock theory. A study of the effect of basis set augmentation on the calculated properties for the nitrobenzene molecule emphasizes the importance of diffuse functions. The method is then applied to a series of methyl substituted nitroanilines, and comparison with existing experimental data and other computational data is presented. The results indicate that the present approach works well to reproduce experimentally observed trends.

Original languageEnglish
Pages (from-to)209-216
Number of pages8
JournalChemical Physics Letters
Issue number3
Publication statusPublished - Aug 3 1990


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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