Second hyperpolarizabilities (γ) of 1,3-dipole systems: Diradical character dependence of γ

Masayoshi Nakano, Ryohei Kishi, Akihito Takebe, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek

研究成果: Conference contribution

1 被引用数 (Scopus)

抄録

The static second hyperpolarizabilities (γ) of 1,3-dipole molecules in singlet states are investigated using various ab initio molecular orbital (MO) electron correlation methods and density functional theory (DFT) methods with extended basis sets. Substantial dependences of γ as a function of the method of calculation are observed. At the UCCSD(T) level of theory, we observe the enhancement of γ in the intermediate diradical character regions as compared to those of small and pure diradical character regions.

本文言語English
ホスト出版物のタイトルComputation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)
ページ102-105
ページ数4
2
DOI
出版ステータスPublished - 2007 12 1
外部発表はい
イベントInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece
継続期間: 2007 9 252007 9 30

出版物シリーズ

名前AIP Conference Proceedings
番号2
963
ISSN(印刷版)0094-243X
ISSN(電子版)1551-7616

Other

OtherInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
国/地域Greece
CityCorfu
Period07/9/2507/9/30

ASJC Scopus subject areas

  • 物理学および天文学(全般)

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