Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ

Masayoshi Nakano, Ryohei Kishi, Akihito Takebe, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Abstract

The static second hyperpolarizabilities (γ) of 1,3-dipole molecules in singlet states are investigated using various ab initio molecular orbital (MO) electron correlation methods and density functional theory (DFT) methods with extended basis sets. Substantial dependences of γ as a function of the method of calculation are observed. At the UCCSD(T) level of theory, we observe the enhancement of γ in the intermediate diradical character regions as compared to those of small and pure diradical character regions.

Original languageEnglish
Title of host publicationAIP Conference Proceedings
Pages102-105
Number of pages4
Volume963
Edition2
DOIs
Publication statusPublished - 1 Dec 2007
EventInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece
Duration: 25 Sep 200730 Sep 2007

Conference

ConferenceInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
Country/TerritoryGreece
CityCorfu
Period25/09/0730/09/07

Keywords

  • 1,3-dipole
  • Nonlinear optics
  • Open shell
  • Second hyperpolarizability
  • Singlet diradical

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