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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 |
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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 |