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

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

Unit of theoretical and structural physico-chemistry

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

Abstract

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.

Original language	English
Pages (from-to)	29-32
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

Cite this

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title = "Theoretical study on second hyperpolarizabilities of diradical systems",

abstract = "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.",

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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 Kizashi Yamaguchi",

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T1 - Theoretical study on second hyperpolarizabilities of diradical 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 - Yamaguchi, Kizashi

PY - 2005/12/19

Y1 - 2005/12/19

N2 - 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.

AB - 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.

KW - Ab initio MO

KW - Density functional method

KW - Diradical

KW - Open-shell molecule

KW - Second hyperpolarizability

KW - Singlet

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M3 - Article

AN - SCOPUS:28844475139

SN - 1543-0537

VL - 34

SP - 29

EP - 32

JO - Nonlinear Optics Quantum Optics

JF - Nonlinear Optics Quantum Optics

IS - 1-4 SPEC. ISS.

ER -

Theoretical study on second hyperpolarizabilities of diradical systems

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Keywords

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