A Dual-Level Direct Dynamics Study on the Hydrogen Abstraction Reaction of Oxygen Atom with Methylhydrazine
文献类型：期刊论文
| 作者 | Wang, Li1; Wen, Jinmiao1; He, Hongqing2 ; Zhang, Jinglai1
|
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2013-11-05 |
| 卷号 | 113期号:21页码:2338-2344 |
| 关键词 | rate constant mechanism CH(3)NHNH2 |
| 英文摘要 | The mechanism of the multichannel reaction CH3NHNH2 (SC1 and SC2)+O products is investigated theoretically using ab initio and density functional theory, and dynamics properties are explored by a dual-level direct dynamics method. The calculation of the potential energy surface is carried out at the BMC-CCSD//MPW1K/6-311G(d,p) level. Using canonical variational transition state theory with a small-curvature tunneling correction, the rate constants of each channel are evaluated over a wide temperature range of 200-2000 K on the basis of obtained electronic structures and energy information. The total rate constants are calculated from the sum of the individual rate constants taking into account the Boltzmann distribution of two conformers. The reactivity of the H atom located in different groups is compared. (c) 2013 Wiley Periodicals, Inc. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Mathematics, Interdisciplinary Applications ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Mathematics ; Physics |
| 关键词[WOS] | TRANSITION-STATE THEORY ; CHEMICAL-REACTIONS ; REACTION RATES ; KINETICS ; DENSITY ; MECHANISM ; PATH |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000325078500002 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/863]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Henan Univ, Inst Environm & Analyt Sci, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Li,Wen, Jinmiao,He, Hongqing,et al. A Dual-Level Direct Dynamics Study on the Hydrogen Abstraction Reaction of Oxygen Atom with Methylhydrazine[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2013,113(21):2338-2344. |
| APA | Wang, Li,Wen, Jinmiao,He, Hongqing,&Zhang, Jinglai.(2013).A Dual-Level Direct Dynamics Study on the Hydrogen Abstraction Reaction of Oxygen Atom with Methylhydrazine.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,113(21),2338-2344. |
| MLA | Wang, Li,et al."A Dual-Level Direct Dynamics Study on the Hydrogen Abstraction Reaction of Oxygen Atom with Methylhydrazine".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 113.21(2013):2338-2344. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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