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

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

Unit of theoretical and structural physico-chemistry

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	33-36
Number of pages	4
Journal	Nonlinear Optics Quantum Optics
Volume	34
Issue number	1-4 SPEC. ISS.
Publication status	Published - 19 Dec 2005

Keywords

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

Cite this

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title = "Spin state dependence of second hyperpolarizabilities of diradical molecules",

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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author = "Ryohei Kishi and Masayoshi Nakano and Nozomi Nakagawa and Tomoshige Nitta and Kenji Kamada and Koji Ohta and Beno{\^i}t Champagne and Edith Botek and Kizashi Yamaguchi",

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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

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

SN - 1543-0537

VL - 34

SP - 33

EP - 36

JO - Nonlinear Optics Quantum Optics

JF - Nonlinear Optics Quantum Optics

IS - 1-4 SPEC. ISS.

ER -

Spin state dependence of second hyperpolarizabilities of diradical molecules

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Keywords

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