Isotope effects on the dynamics properties and reaction mechanism in the Cl(P-2) + NH3 reaction: a QCT and QM study
文献类型：期刊论文
| 作者 | Monge-Palacios, Manuel1; Rangel, Cipriano1; Espinosa-Garcia, Joaquin1; Fu, Hong2; Yang, Minghui2 |
| 刊名 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 出版日期 | 2013-04-01 |
| 卷号 | 132期号:4 |
| 关键词 | Cl + NH3 reaction Isotope effect Reaction dynamics Reaction mechanism |
| 英文摘要 | Isotope effects on dynamics properties and reaction mechanism in the title reaction, which evolve through deep wells in the entry and exit channels, were analysed using both quasi-classical trajectory and reduced dimensional quantum mechanical calculations, for collision energies in the range 3.0-10.0 kcal mol(-1), on an analytical potential energy surface (PES-2010) recently developed by our group. The analysis of different dynamics properties (reaction probability, product energy partitioning, and product rovibrational distributions) shows the reaction behaviour of the two reactions, Cl + NH3 and Cl + ND3, to be similar: direct mechanism, with a small percentage of indirect mechanisms, that is, trapping complex mediated. We find that the only dynamics property dependent on the isotope effect is the product scattering distribution. In particular, while the perdeuterated reaction favours backward scattering, the perprotio analogue favours forward scattering. This behaviour is related to the smaller maximum impact parameter for the perdeuterated reaction. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | ZERO-POINT ENERGY ; TRAJECTORY CALCULATIONS ; ROTATIONAL DISTRIBUTIONS ; CHEMICAL-REACTION ; H+O2 REACTION ; THERMOCHEMISTRY ; KINETICS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000318295800008 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/962]  |
| 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.Univ Extremadura, Dept Quim Fis, E-06071 Badajoz, Spain 2.Chinese Acad Sci, 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 | Monge-Palacios, Manuel,Rangel, Cipriano,Espinosa-Garcia, Joaquin,et al. Isotope effects on the dynamics properties and reaction mechanism in the Cl(P-2) + NH3 reaction: a QCT and QM study[J]. THEORETICAL CHEMISTRY ACCOUNTS,2013,132(4). |
| APA | Monge-Palacios, Manuel,Rangel, Cipriano,Espinosa-Garcia, Joaquin,Fu, Hong,&Yang, Minghui.(2013).Isotope effects on the dynamics properties and reaction mechanism in the Cl(P-2) + NH3 reaction: a QCT and QM study.THEORETICAL CHEMISTRY ACCOUNTS,132(4). |
| MLA | Monge-Palacios, Manuel,et al."Isotope effects on the dynamics properties and reaction mechanism in the Cl(P-2) + NH3 reaction: a QCT and QM study".THEORETICAL CHEMISTRY ACCOUNTS 132.4(2013). |
入库方式： OAI收割
来源：武汉物理与数学研究所
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