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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/10191/6275aa172fda-daf4-4500-bc53-e0729a079d75
名前 / ファイル | ライセンス | アクション |
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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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× 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 |
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出版者 | ||||||
出版者 | American Institute of Physics | |||||
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収録物識別子タイプ | ISSN | |||||
収録物識別子 | 00219606 | |||||
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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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値 | publisher |