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  1. 050 理学部
  2. 10 学術雑誌論文
  3. 10 査読済論文
  1. 0 資料タイプ別
  2. 01 学術雑誌論文

Theoretical transition probabilities for the à 1Π-X 1∑+ system of AlNC and AlCN isomers based on global potential energy surfaces

http://hdl.handle.net/10191/6275
http://hdl.handle.net/10191/6275
aa172fda-daf4-4500-bc53-e0729a079d75
名前 / ファイル ライセンス アクション
13_0004.pdf 13_0004.pdf (1.2 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2008-04-23
タイトル
タイトル Theoretical transition probabilities for the à 1Π-X 1∑+ system of AlNC and AlCN isomers based on global potential energy surfaces
タイトル
タイトル Theoretical transition probabilities for the à 1Π-X 1∑+ system of AlNC and AlCN isomers based on global potential energy surfaces
言語 en
言語
言語 eng
資源タイプ
資源 http://purl.org/coar/resource_type/c_6501
タイプ journal article
著者 Tokue, Ikuo

× Tokue, Ikuo

WEKO 6634

Tokue, Ikuo

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Nanbu, Shinkoh

× Nanbu, Shinkoh

WEKO 6635

Nanbu, Shinkoh

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著者別名
識別子Scheme WEKO
識別子 6636
姓名 徳江, 郁雄
抄録
内容記述タイプ Abstract
内容記述 Transition probabilities were evaluated for the X 1∑+-à 1Π system of AlNC and AlCN isomers to analyze photoabsorption and fluorescence spectra. The global potential energy surfaces (PESs) of the X 1∑+ and à 1Π (1 1A”,2 1A’) electronic states were determined by the multireference configuration interaction calculations with the Davidson correction. Einstein's B coefficients were computed by quantum vibrational calculations using the three-dimensional PESs of these states and the electronic transition moments for the X-1 1A” and X-2 1A’ systems. Einstein's B coefficients obtained for AlNC or AlCN exhibit that the Al–N or Al–C stretching mode is strongly enhanced in the transition. The absorption and fluorescence spectra calculated for the X-1 1A” and X-2 1A’ systems are discussed comparing with the observed photoexcitation and fluorescence spectra. The lifetimes for the several vibrational levels of the à 1Π state were calculated to be ca. 7 ns for AlNC and 21–24 ns for AlCN from the fluorescence decay rates of the 1 1A”-X and 2 1A’-X emissions.
書誌情報 Journal of Chemical Physics
en : Journal of Chemical Physics

巻 124, 号 224301, p. 224301-1-224301-10, 発行日 2006
出版者
出版者 American Institute of Physics
ISSN
収録物識別子タイプ ISSN
収録物識別子 00219606
書誌レコードID
収録物識別子タイプ NCID
収録物識別子 AA00694991
DOI
識別子タイプ DOI
関連識別子 info:doi/10.1063/1.2207611
権利
権利情報 ©2006 American Institute of Physics
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