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

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Résumé

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.

langue originaleAnglais
Numéro d'articleDD1.4
Pages (de - à)13-24
Nombre de pages12
journalMaterials Research Society Symposium Proceedings
Volume846
Etat de la publicationPublié - 25 août 2005

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    Nakano, M., Kishi, R., Nakagawa, N., Nitta, T., Kubo, T., Nakasuji, K., Kamada, K., Ohta, K., Champagne, B., Botek, E., Yamada, S., & Yamaguchi, K. (2005). Theoretical study on open-shell nonlinear optical systems. Materials Research Society Symposium Proceedings, 846, 13-24. [DD1.4].