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Theoretical Study of the Rate Coefficients for CH3NHNH2 + NO2 and Related Reactions
https://jaxa.repo.nii.ac.jp/records/22577
https://jaxa.repo.nii.ac.jp/records/22577c7b9a90c-709f-477e-940c-ed42eca9b7eb
Item type | 学術雑誌論文 / Journal Article(1) | |||||
---|---|---|---|---|---|---|
公開日 | 2015-09-04 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Theoretical Study of the Rate Coefficients for CH3NHNH2 + NO2 and Related Reactions | |||||
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 | |||||
アクセス権 | ||||||
アクセス権 | metadata only access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
著者 |
Kanno, Nozomu
× Kanno, Nozomu× Terashima, Hiroshi× Daimon, Yu× Yoshikawa, Norihiko× Koshi, Mitsuo |
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著者所属(英) | ||||||
en | ||||||
Nagoya University | ||||||
著者所属(英) | ||||||
en | ||||||
The University of Tokyo | ||||||
著者所属(英) | ||||||
en | ||||||
Japan Aerospace Exploration Agency(JAXA) | ||||||
著者所属(英) | ||||||
en | ||||||
Nagoya University | ||||||
著者所属(英) | ||||||
en | ||||||
Yokohama National University | ||||||
出版者(英) | ||||||
出版者 | Wiley | |||||
書誌情報 |
en : International Journal of Chemical Kinetics 巻 46, 号 8, p. 489-499, 発行日 2014-08 |
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抄録(英) | ||||||
内容記述タイプ | Other | |||||
内容記述 | The kinetics and mechanisms of H atom abstraction reactions from CH3NHNH2 by NO2 (R1) and related reactions have been investigated theoretically by using ωB97X-D and CCSD(T)-F12 quantum chemical calculations and the steady-state unimolecular master equation analysis based on Rice–Ramsperger–Kassel–Marcus (RRKM) theory. For reaction (R1), both dissociation and isomerization steps between intermediate complexes were found to be important for the distribution of the dissociated bimolecular products. The dominant products of (R1) were found to be cis-CH3NHNH and HONO at lower temperature. The branching ratios for CH3NNH2 formation paths increased with increasing temperature. On the same reaction potential energy surface, six reactions including isomerization reactions between CH3NNH2 and cis-/trans-CH3NHNH catalyzed by HONO were suggested to compete with the reverse reaction of (R1). The temperature- and pressure-dependent rate expressions are proposed for kinetic modeling. | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 0538-8066 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA00680013 | |||||
DOI | ||||||
識別子タイプ | DOI | |||||
関連識別子 | http://dx.doi.org/10.1002/kin.20866 | |||||
関連名称 | info:doi/10.1002/kin.20866 | |||||
資料番号 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 資料番号: PA1510085000 |