Theoretical study on second hyperpolarizabilities of diradical systems

Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, Tomoshige Nitta, Takashi Kubo, Kazuhiro Nakasuji, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Kizashi Yamaguchi

Research output: Contribution to journalArticlepeer-review


We investigate the static second hyperpolarizabilities ( ) of singlet diradical molecules, i.e., 1,4-bis-(imidazole-2-ylidene)-cyclohexa-2,5-diene (BI2Y) and related molecule (BI2YN), by the ab initio molecular orbital and hybrid density functional theory calculations. It is found that the value of BI2Y with intermediate diradical character is about one-order as large as that of BI2YN with very small diradical character.

Original languageEnglish
Pages (from-to)29-32
Number of pages4
JournalNonlinear Optics Quantum Optics
Issue number1-4 SPEC. ISS.
Publication statusPublished - 19 Dec 2005


  • Ab initio MO
  • Density functional method
  • Diradical
  • Open-shell molecule
  • Second hyperpolarizability
  • Singlet


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