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Isotope effects in the dissociation of the B̃1A, state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation
https://hiroshima.repo.nii.ac.jp/records/2007275
https://hiroshima.repo.nii.ac.jp/records/2007275ba29d473-8706-49e7-abf2-25a3c07b54ec
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
JChemPhys_124_114308.pdf (301.5 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 | Isotope effects in the dissociation of the B̃1A, state of SiH2, SiHD, and SiD2 using three-dimensional wave packet propagation | |||||||||||
| 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) 2006 American Institute of Physics. | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述 | Dissociations after the A˜ 1B1→B˜ 1A1 photoexcitation of SiH2, SiHD, and SiD 2 were studied to investigate excited-state dynamics and effects of the initial vibrational state. The cross section (σ) for the photodissociation relative to SiH2(B˜)→Si( 1D)+H2 and the rovibrational population of the H2 fragment were computed using the wave packet propagation technique based on the three-dimensional potential energy surfaces (PESs) of the A˜ and B˜ electronic states and the transition dipole surfaces, which were reported in our previous paper [J. Chem. Phys. 122, 144307 (2005)]. The photodissociation spectrum consists of a broadband and a number of sharp peaks. For SiH2 and SiD2, the sharp peaks correspond to the resonance structure of the vibrational levels of the B˜ state and the broadbands are nearly independent of the photon energy. The broadband for SiHD increases steeply with the photon energy above 30 000 cm-1. The flux leaving the computational grid for SiH2 and SiD2 consists of at least two components, whereas that for SiHD consists of only a faster component. These large isotope effects were discussed based on the valley to the dissociation channel on PES and the difference in the position of the initial wave packet for three isotopomers. | |||||||||||
| 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 | 10.1063/1.2183301 | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | http://dx.doi.org/10.1063/1.2183301 | |||||||||||
| 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 | 114308-1 | |||||||||||
| 書誌情報 |
Journal of Chemical Physics Journal of Chemical Physics 巻 124, 号 11, p. 114308-1-114308-10, 発行日 2006-03-20 |
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| 旧ID | 19245 | |||||||||||
