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

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Résumé

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.

langue originaleAnglais
Pages (de - à)29-32
Nombre de pages4
journalNonlinear Optics Quantum Optics
Volume34
Numéro de publication1-4 SPEC. ISS.
Etat de la publicationPublié - 19 déc. 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., & Yamaguchi, K. (2005). Theoretical study on second hyperpolarizabilities of diradical systems. Nonlinear Optics Quantum Optics, 34(1-4 SPEC. ISS.), 29-32.