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

Résultats de recherche: Contribution à un journal/une revueArticle

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
étatPublié - 25 août 2005

Empreinte digitale

Molecular orbitals
Optical systems
Density functional theory
molecular orbitals
density functional theory
Molecules
molecules

Citer ceci

Nakano, M., Kishi, R., Nakagawa, N., Nitta, T., Kubo, T., Nakasuji, K., ... Yamaguchi, K. (2005). Theoretical study on open-shell nonlinear optical systems. Materials Research Society Symposium Proceedings, 846, 13-24. [DD1.4].
Nakano, Masayoshi ; Kishi, Ryohei ; Nakagawa, Nozomi ; Nitta, Tomoshige ; Kubo, Takashi ; Nakasuji, Kazuhiro ; Kamada, Kenji ; Ohta, Koji ; Champagne, Benoît ; Botek, Edith ; Yamada, Satoru ; Yamaguchi, Kizashi. / Theoretical study on open-shell nonlinear optical systems. Dans: Materials Research Society Symposium Proceedings. 2005 ; Vol 846. p. 13-24.
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abstract = "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.",
author = "Masayoshi Nakano and Ryohei Kishi and Nozomi Nakagawa and Tomoshige Nitta and Takashi Kubo and Kazuhiro Nakasuji and Kenji Kamada and Koji Ohta and Beno{\^i}t Champagne and Edith Botek and Satoru Yamada and Kizashi Yamaguchi",
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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, VOL. 846, DD1.4, p. 13-24.

Theoretical study on open-shell nonlinear optical systems. / Nakano, Masayoshi; Kishi, Ryohei; Nakagawa, Nozomi; Nitta, Tomoshige; Kubo, Takashi; Nakasuji, Kazuhiro; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith; Yamada, Satoru; Yamaguchi, Kizashi.

Dans: Materials Research Society Symposium Proceedings, Vol 846, DD1.4, 25.08.2005, p. 13-24.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - Theoretical study on open-shell nonlinear optical systems

AU - Nakano, Masayoshi

AU - Kishi, Ryohei

AU - Nakagawa, Nozomi

AU - Nitta, Tomoshige

AU - Kubo, Takashi

AU - Nakasuji, Kazuhiro

AU - Kamada, Kenji

AU - Ohta, Koji

AU - Champagne, Benoît

AU - Botek, Edith

AU - Yamada, Satoru

AU - Yamaguchi, Kizashi

PY - 2005/8/25

Y1 - 2005/8/25

N2 - 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.

AB - 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.

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M3 - Article

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JO - Materials Research Society Symposium Proceedings

JF - Materials Research Society Symposium Proceedings

SN - 0272-9172

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Nakano M, Kishi R, Nakagawa N, Nitta T, Kubo T, Nakasuji K et al. Theoretical study on open-shell nonlinear optical systems. Materials Research Society Symposium Proceedings. 2005 août 25;846:13-24. DD1.4.