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The vibrational structure of the X 1A1−à 1B1 and à 1B1−B 1A1 band systems of GeH2/GeD2 based on global potential energy surfaces
http://hdl.handle.net/10191/6274
http://hdl.handle.net/10191/627419e3a277-2f1b-42d1-90a0-d83b3f1a6eb9
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
13_0003.pdf (1.3 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 | The vibrational structure of the X 1A1−à 1B1 and à 1B1−B 1A1 band systems of GeH2/GeD2 based on global potential energy surfaces | |||||
| タイトル | ||||||
| タイトル | The vibrational structure of the X 1A1−à 1B1 and à 1B1−B 1A1 band systems of GeH2/GeD2 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× Ebina, Shingo× Kanai, Megumi× Nanbu, Shinkoh |
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| 著者別名 | ||||||
| 識別子Scheme | WEKO | |||||
| 識別子 | 6633 | |||||
| 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 1A systems of GeH2 and GeD2 to analyze the X→Ã→B photoexcitation. 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 X 1A1, à 1B1, and B 1A1 electronic states and the transition dipole moments for the X−à and Ã−B systems. 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 [Proceedings of the 1968 23rd ACM National Conference (ACM, New York, 1968)] interpolation. The barriers to linearity correcting the spin-orbit interaction are evaluated to be 22 000 cm−1 for the X state, 6300 cm−1 for the à state, and 560 cm−1 for the B state. The obtained FCFs for the X−à and Ã−B systems indicate that the bending mode is strongly enhanced in the excitation since the equilibrium bond angle greatly varies within the three states. The photoexcitation and fluorescence spectra calculated for the X−à system agree well with the observed spectra. The theoretical lifetimes for lower vibrational levels of the à and B states were calculated from the fluorescence decay rates for the Ã−X, B−Ã, and B−X emissions, and the lifetimes for the à state are in good agreement with the observed values except those affected by predissociation. | |||||
| 書誌情報 |
Journal of Chemical Physics en : Journal of Chemical Physics 巻 126, 号 044313, p. 044313-1-044313-10, 発行日 2007-01 |
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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/10.1063/1.2431653 | |||||
| 権利 | ||||||
| 権利情報 | ©2007 American Institute of Physics | |||||
| 著者版フラグ | ||||||
| 値 | publisher | |||||
