Theoretical study on open-shell nonlinear optical systems

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

Research output: Contribution to journalArticlepeer-review


The static second hyperpolarizabilities (γ) of open-shell organic nonlinear optical (NLO) systems composed of singlet diradical molecules are investigated using ab initio molecular orbital (MO) and density functional theory (DFT) methods. It is found that neutral singlet diradical systems with intermediate diradical characters tend to enhance γ as compared to those with small and large diradical characters. This suggests that the diradical character is a novel control parameter of γ for singlet diradical systems.

Original languageEnglish
Article numberDD1.4
Pages (from-to)13-24
Number of pages12
JournalMaterials Research Society Symposium Proceedings
Publication statusPublished - 25 Aug 2005


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