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: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

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 publicationComputation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)
Pages102-105
Number of pages4
Edition2
DOIs
Publication statusPublished - 2007 Dec 1
Externally publishedYes
EventInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece
Duration: 2007 Sep 252007 Sep 30

Publication series

NameAIP Conference Proceedings
Number2
Volume963
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
CountryGreece
CityCorfu
Period07/9/2507/9/30

Keywords

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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  • Cite this

    Nakano, M., Kishi, R., Takebe, A., Nate, M., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B., & Botek, E. (2007). Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ. In Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) (2 ed., pp. 102-105). (AIP Conference Proceedings; Vol. 963, No. 2). https://doi.org/10.1063/1.2835915