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Theoretical study of the H+Br-2 and Mu+Br-2 reactions: A new ab initio potential energy surface and quantum dynamics calculations
https://sucra.repo.nii.ac.jp/records/13057
https://sucra.repo.nii.ac.jp/records/130574b20163f-aeff-416d-a7b2-fa3cbfd98264
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
A1002404.pdf (986.9 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||
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| 公開日 | 2008-01-24 | |||||||||
| タイトル | ||||||||||
| タイトル | Theoretical study of the H+Br-2 and Mu+Br-2 reactions: A new ab initio potential energy surface and quantum dynamics calculations | |||||||||
| 言語 | ||||||||||
| 言語 | eng | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | reactive scattering | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | reaction dynamics | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | gas phase chemical reaction | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | tunneling | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | dynamical resonance | |||||||||
| キーワード | ||||||||||
| 主題Scheme | Other | |||||||||
| 主題 | rate constant | |||||||||
| 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 | |||||||||
| 著者 |
高柳, 敏幸
× 高柳, 敏幸
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| 著者 ローマ字 | ||||||||||
| Takayanagi, Toshiyuki | ||||||||||
| 著者 所属 | ||||||||||
| 埼玉大学大学院理工学研究科物質科学部門 | ||||||||||
| 著者 所属(別言語) | ||||||||||
| Graduate School of Science and Engineering, Saitama University | ||||||||||
| 書誌情報 |
CHEMICAL PHYSICS 巻 334, 号 1-3, p. 109-116, 発行日 2007 |
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| 年月次 | ||||||||||
| 2007-4 | ||||||||||
| 出版者名 | ||||||||||
| 出版者 | ELSEVIER SCIENCE BV | |||||||||
| ISSN | ||||||||||
| 収録物識別子タイプ | ISSN | |||||||||
| 収録物識別子 | 03010104 | |||||||||
| DOI | ||||||||||
| 関連タイプ | isVersionOf | |||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | info:doi/10.1016/j.chemphys.2007.02.017 | |||||||||
| 関連サイト | ||||||||||
| 内容記述タイプ | Other | |||||||||
| 内容記述 | http://www.sciencedirect.com/science/journal/03010104 | http://www.sciencedirect.com/science/journal/03010104 | |||||||||
| 抄録 | ||||||||||
| 内容記述タイプ | Abstract | |||||||||
| 内容記述 | A new global potential energy surface for the H + Br-2 -> HBr + Br reaction has been developed at the MRCI+Q/aug-cc-pVTZ ab initio level of theory. It has been found that this level calculation gives a negative barrier slightly below the H + Br-2 reactant energy level. Time-dependent and time-independent quantum dynamics calculations have been performed on this potential energy surface. The calculated cumulative reaction probabilities for J = 0 around the reaction threshold energy region show a very similar behavior for both the H + Br-2 and Mu + Br-2 reaction, in qualitative disagreement with experimental measurements, where a positive activation energy was observed for the H + Br-2 reaction while a negative activation energy for the Mu + Br-2 reaction. Variational calculations of vibrational energy levels have also been performed to study dynamical vibrational bonding for the Br-Mu-Br molecule. It has been found that the system has several vibrational bonding states, whose wave functions are localized around the transition-state of the Br + MuBr' -> MuBr + Br' exchange reaction, below the lowest Br + MuBr asymptotic energy level. This result qualitatively supports the recent experimental finding that a long-lived radical containing a Mu atom is produced in the Mu + Br-2 reaction. (c) 2007 Elsevier B.V. All rights reserved. | |||||||||
| 版 | ||||||||||
| [著者版] | ||||||||||
| 著者版フラグ | ||||||||||
| 出版タイプ | AM | |||||||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||||
| 資源タイプ | ||||||||||
| 内容記述タイプ | Other | |||||||||
| 内容記述 | text | |||||||||
| フォーマット | ||||||||||
| 内容記述タイプ | Other | |||||||||
| 内容記述 | application/pdf | |||||||||
| 作成日 | ||||||||||
| 日付 | 2008-01-24 | |||||||||
| 日付タイプ | Created | |||||||||
| アイテムID | ||||||||||
| A1002404 | ||||||||||
