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Production of HNC from the CH(X-2 Pi) + NH(X-3 Sigma(-)) reaction: Direct dynamics study
https://sucra.repo.nii.ac.jp/records/12973
https://sucra.repo.nii.ac.jp/records/12973fcca5c69-7e55-4a16-9d2c-457409baac48
名前 / ファイル | ライセンス | アクション |
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A1002318.pdf (318.8 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2007-12-06 | |||||
タイトル | ||||||
タイトル | Production of HNC from the CH(X-2 Pi) + NH(X-3 Sigma(-)) reaction: Direct dynamics study | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | reaction dynamics | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | interstellar chemistry | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | radical-radical reaction | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | classical trajectory | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | direct dynamics | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | electronic structure calculations | |||||
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 |
Takahashi, Kenta
× Takahashi, Kenta× 高柳, 敏幸 |
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著者 ローマ字 | ||||||
Takahashi, Kenta | ||||||
著者 ローマ字 | ||||||
Takayanagi, Toshiyuki | ||||||
著者 所属 | ||||||
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) | ||||||
著者 所属(別言語) | ||||||
Graduate School of Science and Engineering, Saitama University | ||||||
書誌情報 |
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 巻 817, 号 1-3, p. 153-160, 発行日 2007 |
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年月次 | ||||||
2007-9 | ||||||
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 | 01661280 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | info:doi/10.1016/j.theochem.2007.04.032 | |||||
関連サイト | ||||||
内容記述タイプ | Other | |||||
内容記述 | http://www.sciencedirect.com/science/journal/01661280 | http://www.sciencedirect.com/science/journal/01661280 | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The production mechanism and dynamics of the HNC molecule from the radical-radical CH + NH reaction on the lowest doublet potential energy surface has been theoretically studied using electronic structure calculations. We have applied a direct dynamics simulation technique at the B3LYP/6-311++G(d,p) level of theory. The accuracy of the B3LYP-level potential energy surface was systematically confirmed from the comparison to more accurate MRCI-level and CCSD(T)-level calculations. More than 250 classical trajectories were integrated and we have found that the CH + NH reaction somewhat favors the HNC + H production channel over the HCN + H production despite that the energy level of HCN + H is lower than that of HNC + H. Detailed reaction mechanisms will be discussed on the basis of the trajectory results. (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 | 2007-12-06 | |||||
日付タイプ | Created | |||||
アイテムID | ||||||
A1002318 |