Theoretical Study on Second Hyperpolarizabilities of Diradical Systems

被引：0

作者：

Nakano, Masayoshi ^{[1
]}

Kishi, Ryohei ^{[1
]}

Nakagawa, Nozomi ^{[1
]}

Nitta, Tomoshige ^{[1
]}

Kubo, Takashi ^{[2
]}

Nakasuji, Kazuhiro ^{[2
]}

Kamada, Kenji ^{[3
]}

Ohta, Koji ^{[3
]}

Champagnes, Benoit ^{[4
]}

Botek, Edith ^{[4
]}

Yamaguchi, Kizashi ^{[2
]}

机构：

[1] Osaka Univ, Grad Sch Engn Sci, Dept Mat Engn Sci, Toyonaka, Osaka 5608531, Japan

[2] Osaka Univ, Grad Sch Sci, Dept Chem, Toyonaka, Osaka 5600043, Japan

[3] Natl Inst Adv Ind Sci & Technol, Photon Res Inst, Ikeda, Osaka 5638577, Japan

[4] Univ Notre Dame La Paix, Lab Chim Theor Appl Fac, B-5000 Namur, Belgium

来源：

NONLINEAR OPTICS QUANTUM OPTICS-CONCEPTS IN MODERN OPTICS | 2005年 / 34卷 / 1-4期

基金：

日本学术振兴会;

关键词：

Second hyperpolarizability; diradical; ab initio MO; density functional method; open-shell molecule; singlet;

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We investigate the static second hyperpolarizabilities (pi) of singlet diradical molecules, i.e., 1,4-bis-(imidazole-2-ylidene)-cyclohexa2,5-diene (BI2Y) and related molecule (BI2YN), by the ab initio molecular orbital and hybrid density functional theory calculations. It is found that the pi value of BI2Y with intermediate diradical character is about one-order as large as that of BI2YN with very small diradical character.

引用

页码：29 / 32

页数：4

共 4 条

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Nakano, M ;

Kishi, R ;

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Kubo, T ;

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Kamada, K ;

Ohta, K ;

Champagne, B ;

Botek, E ;

Yamaguchi, K .

JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (05) :885-891

[2] Analysis of spatial contribution to the second hyperpolarizabilities of π-conjugated systems involving sulfur atoms [J].

Nakano, M ;

Yamada, S ;

Yamaguchi, K .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (16) :3103-3109

[3] A PROPOSAL OF NEW ORGANIC 3RD-ORDER NONLINEAR OPTICAL-COMPOUNDS - CENTROSYMMETRIC SYSTEMS WITH LARGE NEGATIVE 3RD-ORDER HYPERPOLARIZABILITIES [J].

NAKANO, M ;

YAMAGUCHI, K .

CHEMICAL PHYSICS LETTERS, 1993, 206 (1-4) :285-292

[4]

Nakano M, 2004, J PHYS CHEM A, V108, P4105, DOI 10.1021/jp0496371

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