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

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

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.

langue originaleAnglais
Pages (de - à)33-36
Nombre de pages4
journalNonlinear Optics Quantum Optics
Volume34
Numéro de publication1-4 SPEC. ISS.
étatPublié - 19 déc. 2005

Empreinte digitale

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

Citer ceci

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. Dans: Nonlinear Optics Quantum Optics. 2005 ; Vol 34, Numéro 1-4 SPEC. ISS. p. 33-36.
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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.",
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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, Numéro 1-4 SPEC. ISS., p. 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.

Dans: Nonlinear Optics Quantum Optics, Vol 34, Numéro 1-4 SPEC. ISS., 19.12.2005, p. 33-36.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

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

Y1 - 2005/12/19

N2 - 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.

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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M3 - Article

AN - SCOPUS:28844472547

VL - 34

SP - 33

EP - 36

JO - Nonlinear Optics Quantum Optics

JF - Nonlinear Optics Quantum Optics

SN - 1543-0537

IS - 1-4 SPEC. ISS.

ER -

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 déc. 19;34(1-4 SPEC. ISS.):33-36.