Spin state dependence of second hyperpolarizabilities of diradical molecules

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

Research output: Contribution to journalArticle

Abstract

Ab initio MO and density functional theory calculations are applied to the investigation of the relationship between the spin state and the second hyperpolarizabilities ( ) of diradical molecules, singlet and triplet 1-4-bis-(imidazol-2-ylidene)-cyclohexa-2,5-diene (BI2Y). The value of the diradical molecule with intermediate diradical character in the singlet state is turned out to be significantly reduced in the triplet state due to the Pauli principle.

Original languageEnglish
Pages (from-to)33-36
Number of pages4
JournalNonlinear Optics Quantum Optics
Volume34
Issue number1-4 SPEC. ISS.
Publication statusPublished - 19 Dec 2005

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Molecules
dienes
imidazoles
atomic energy levels
Density functional theory
molecules
density functional theory

Keywords

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

Cite this

Kishi, R., Nakano, M., Nakagawa, N., Nitta, T., Kamada, K., Ohta, K., ... Yamaguchi, K. (2005). Spin state dependence of second hyperpolarizabilities of diradical molecules. Nonlinear Optics Quantum Optics, 34(1-4 SPEC. ISS.), 33-36.
Kishi, Ryohei ; Nakano, Masayoshi ; Nakagawa, Nozomi ; Nitta, Tomoshige ; Kamada, Kenji ; Ohta, Koji ; Champagne, Benoît ; Botek, Edith ; Yamaguchi, Kizashi. / Spin state dependence of second hyperpolarizabilities of diradical molecules. In: Nonlinear Optics Quantum Optics. 2005 ; Vol. 34, No. 1-4 SPEC. ISS. pp. 33-36.
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Kishi, R, Nakano, M, Nakagawa, N, Nitta, T, Kamada, K, Ohta, K, Champagne, B, Botek, E & Yamaguchi, K 2005, 'Spin state dependence of second hyperpolarizabilities of diradical molecules', Nonlinear Optics Quantum Optics, vol. 34, no. 1-4 SPEC. ISS., pp. 33-36.

Spin state dependence of second hyperpolarizabilities of diradical molecules. / Kishi, Ryohei; Nakano, Masayoshi; Nakagawa, Nozomi; Nitta, Tomoshige; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith; Yamaguchi, Kizashi.

In: Nonlinear Optics Quantum Optics, Vol. 34, No. 1-4 SPEC. ISS., 19.12.2005, p. 33-36.

Research output: Contribution to journalArticle

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T1 - Spin state dependence of second hyperpolarizabilities of diradical molecules

AU - Kishi, Ryohei

AU - Nakano, Masayoshi

AU - Nakagawa, Nozomi

AU - Nitta, Tomoshige

AU - Kamada, Kenji

AU - Ohta, Koji

AU - Champagne, Benoît

AU - Botek, Edith

AU - Yamaguchi, Kizashi

PY - 2005/12/19

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AB - Ab initio MO and density functional theory calculations are applied to the investigation of the relationship between the spin state and the second hyperpolarizabilities ( ) of diradical molecules, singlet and triplet 1-4-bis-(imidazol-2-ylidene)-cyclohexa-2,5-diene (BI2Y). The value of the diradical molecule with intermediate diradical character in the singlet state is turned out to be significantly reduced in the triplet state due to the Pauli principle.

KW - Ab initio MO

KW - Density functional method

KW - Diradical

KW - Open-shell molecule

KW - Second hyperpolarizability

KW - Singlet

KW - Triplet

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Kishi R, Nakano M, Nakagawa N, Nitta T, Kamada K, Ohta K et al. Spin state dependence of second hyperpolarizabilities of diradical molecules. Nonlinear Optics Quantum Optics. 2005 Dec 19;34(1-4 SPEC. ISS.):33-36.