Spin state dependence of second hyperpolarizabilities of zethrenes

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

Abstract

The hybrid density functional theory calculations are applied to the elucidation of the relationship between the spin state and the second hyperpolarizabilities (γ) of diradical molecules, singlet and triplet zethrenes. The longitudinal γ values of singlet zethrenes with intermediate diradical character are found to be significantly reduced in the triplet state due to the Pauli principle, while the feature is reduced when increasing the length of middle ring regions, i.e., when increasing the diradical character.

Original languageEnglish
Title of host publicationSelected Papers from ICNAAM 2007 and ICCMSE 2007 - Special Presentations Int. Conf. Numerical Analysis and Applied Mathematics 2007 and Int. Conf. Computational Methods in Science and Engineering 2007
Pages15-18
Number of pages4
DOIs
Publication statusPublished - 2008 Oct 22
Externally publishedYes
EventInternational Conference on Numerical Analysis and Applied Mathematics, ICNAAM 2007 and International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 - Corfu, Greece
Duration: 2007 Sep 252007 Sep 30

Publication series

NameAIP Conference Proceedings
Volume1046
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherInternational Conference on Numerical Analysis and Applied Mathematics, ICNAAM 2007 and International Conference on Computational Methods in Science and Engineering, ICCMSE 2007
Country/TerritoryGreece
CityCorfu
Period07/9/2507/9/30

Keywords

  • Nonlinear optics
  • Open shell
  • Second hyperpolarizability
  • Singlet diradical
  • Spin multiplicity

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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