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Vibrational energies for the X 1A1, Ã 1B1, and B 1A1 states of SiH2/SiD2 and related transition probabilities based on global potential energy surfaces
http://hdl.handle.net/10191/6277
http://hdl.handle.net/10191/6277444e62cd-2b11-4aa2-bf24-10039baafec0
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
13_0006.pdf (1.2 MB)
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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 | Vibrational energies for the X 1A1, Ã 1B1, and B 1A1 states of SiH2/SiD2 and related transition probabilities based on global potential energy surfaces | |||||
| タイトル | ||||||
| タイトル | Vibrational energies for the X 1A1, Ã 1B1, and B 1A1 states of SiH2/SiD2 and related transition probabilities 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× Yamasaki, Katsuyoshi× Nanbu, Shinkoh |
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| 著者別名 | ||||||
| 識別子Scheme | WEKO | |||||
| 識別子 | 6644 | |||||
| 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 1A1-à 1B1 and à 1B1-B 1A1 systems of SiH2 and SiD2 to analyze the X→Ã→B photoexcitation. The Franck–Condon factors (FCFs) and Einstein's B coefficients were computed by quantum vibrational calculations using the three-dimensional potential energy surfaces (PESs) of the SiH2(X1A1,Ã1B1,B1A1) electronic states and the electronic transition moments for the X-Ã, X-B, and Ã-B system. The global PESs were determined by the multireference configuration interaction calculations with the Davidson correction and the interpolant moving least-squares method combined with the Shepard interpolation. The obtained FCFs for the X-à and Ã-B systems exhibit that the bending mode is strongly enhanced in the excitation since the equilibrium bond angle greatly varies with the three states; the barrier to linearity is evaluated to be 21 900 cm–1 for the X state, 6400 cm–1 for the à state, and 230–240 cm–1 for the B state. The theoretical lifetimes for the pure bending levels of the à and B states were calculated from the fluorescence decay rates for the Ã-X, B-Ã, and B-X emissions. | |||||
| 書誌情報 |
Journal of Chemical Physics en : Journal of Chemical Physics 巻 122, 号 144307, p. 144307-1-144307-10, 発行日 2005 |
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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/10.1063/1.1876112 | |||||
| 権利 | ||||||
| 権利情報 | ©2005 American Institute of Physics | |||||
| 著者版フラグ | ||||||
| 値 | publisher | |||||
