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Vibrational energies for the X̃1 A1, Ã1 B1, and B̃1 A1 states of SiH2/SiD2 and related transition probabilities based on global potential energy surfaces
https://hiroshima.repo.nii.ac.jp/records/2007270
https://hiroshima.repo.nii.ac.jp/records/200727090dda757-7466-4980-b8e9-58540cbd8e58
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
JChemPhys_122_144307.pdf (347.2 KB)
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| Item type | デフォルトアイテムタイプ_（フル）(1) | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2023-03-18 | |||||||||||
| タイトル | ||||||||||||
| タイトル | Vibrational energies for the X̃1 A1, Ã1 B1, and B̃1 A1 states of SiH2/SiD2 and related transition probabilities based on global potential energy surfaces | |||||||||||
| 言語 | en | |||||||||||
| 作成者 |
Tokue, Ikuo
× Tokue, Ikuo
× Yamasaki, Katsuyoshi
× Nanbu, Shinkoh
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| アクセス権 | ||||||||||||
| アクセス権 | open access | |||||||||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||||||||
| 権利情報 | ||||||||||||
| 権利情報 | Copyright (c) 2005 American Institute of Physics. | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述 | Transition probabilities were evaluated for the X˜ 1A1-A˜ 1B1 and A˜ 1B1-B˜ 1A1 systems of SiH2 and SiD2 to analyze the X˜→A˜→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(X˜ 1A1 ,A˜ 1B1 ,B˜ 1A1) electronic states and the electronic transition moments for the X˜ -A˜, X˜ -B˜, and A˜ -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˜ -A˜ and A˜ -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 A˜ state, and 230–240 cm-1 for the B˜ state. The theoretical lifetimes for the pure bending levels of the A˜ and B˜ states were calculated from the fluorescence decay rates for the A˜ -X˜, B˜ -A˜, and B˜ -X˜ emissions. | |||||||||||
| 言語 | en | |||||||||||
| 出版者 | ||||||||||||
| 出版者 | American Institute of Physics | |||||||||||
| 言語 | ||||||||||||
| 言語 | eng | |||||||||||
| 資源タイプ | ||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||
| 資源タイプ | journal article | |||||||||||
| 出版タイプ | ||||||||||||
| 出版タイプ | VoR | |||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | 10.1063/1.1876112 | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | http://dx.doi.org/10.1063/1.1876112 | |||||||||||
| 収録物識別子 | ||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 0021-9606 | |||||||||||
| 収録物識別子 | ||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||
| 収録物識別子 | AA00694991 | |||||||||||
| 開始ページ | ||||||||||||
| 開始ページ | 144307-1 | |||||||||||
| 書誌情報 |
Journal of Chemical Physics Journal of Chemical Physics 巻 122, 号 14, p. 144307-1-144307-10, 発行日 2005-04-08 |
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| 旧ID | 19244 | |||||||||||
