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Theoretical study on HNC((1)Sigma) production from the C-2(X-1 Sigma(+)g)+ NH (X-3 Sigma(-)) reaction
https://sucra.repo.nii.ac.jp/records/12940
https://sucra.repo.nii.ac.jp/records/129406e1eabb8-4781-4394-9e37-282627556e50
名前 / ファイル | ライセンス | アクション |
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A1002271.pdf (169.8 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2007-10-17 | |||||
タイトル | ||||||
タイトル | Theoretical study on HNC((1)Sigma) production from the C-2(X-1 Sigma(+)g)+ NH (X-3 Sigma(-)) reaction | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | EXTENSIVE AB-INITIO | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | DISSOCIATIVE RECOMBINATION | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | BRANCHING RATIOS | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | CROSSED-BEAM | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | C-2 | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | SIMULATION | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | ABUNDANCES | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | MOLECULES | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | DICARBON | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | DENSITY | |||||
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 | ||||||
埼玉大学大学院理工学研究科物質科学部門 | ||||||
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 | ||||||
著者 所属(別言語) | ||||||
Graduate School of Science and Engineering, Saitama University | ||||||
書誌情報 |
CHEMICAL PHYSICS LETTERS 巻 429, 号 4-6, p. 399-404, 発行日 2006 |
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年月次 | ||||||
2006-10 | ||||||
出版者名 | ||||||
出版者 | Elsevier B.V. | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 00092614 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | info:doi/10.1016/j.cplett.2006.08.109 | |||||
関連サイト | ||||||
内容記述タイプ | Other | |||||
内容記述 | http://www.sciencedirect.com/science/journal/00092614 | http://www.sciencedirect.com/science/journal/00092614 | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The mechanism and dynamics of the reaction of C-2(X-1 Sigma(+)(g)) with NH(X-3 Sigma(-)) have been investigated using electronic structure methods. The CASPT2 calculations show that C-2 can add to NH without a barrier. Several intermediates involved in the reaction on the lowest triplet potential energy surface were optimized at the B3LYP level and then the potential energy diagram was refined at more accurate levels of theory. In order to understand the reaction dynamics more quantitatively, direct dynamics calculations have been performed at the B3LYP level. It has been found that the HNC molecule is efficiently produced from the C-2 + NH reaction. (c) 2006 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 | 2007-10-16 | |||||
日付タイプ | Created | |||||
アイテムID | ||||||
A1002271 |