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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 |
|---|---|---|
13_0004.pdf (1.2 MB)
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| 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× 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 | |||||
| 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 | |||||
| 著者版フラグ | ||||||
| 値 | publisher | |||||
