Seven dimensional quantum dynamics study of the H-2+NH2 -> H+NH3 reaction
文献类型：期刊论文
| 作者 | Yang, Minghui; Corchado, Jose C. |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2007-11-14 |
| 卷号 | 127期号:18 |
| 英文摘要 | Initial state-selected time-dependent wave packet dynamics calculations have been performed for the H-2+NH2 -> H+NH3 reaction using a seven dimensional model on an analytical potential energy surface based on the one developed by Corchado and Espinosa-Garcia [J. Chem. Phys. 106, 4013 (1997)]. The model assumes that the two spectator NH bonds are fixed at their equilibrium values and nonreactive NH2 group keeps C-2v symmetry and the rotation-vibration coupling in NH2 is neglected. The total reaction probabilities are calculated when the two reactants are initially at their ground states, when the NH2 bending mode is excited, and when H-2 is on its first vibrational excited state, with total angular momentum J=0. The converged cross sections for the reaction are also reported for these initial states. Thermal rate constants and equilibrium constants are calculated for the temperature range of 200-2000 K and compared with transition state theory results and the available experimental data. The study shows that (a) the reaction is dominated by ground-state reactivity and the main contribution to the thermal rate constants is thought to come from this state, (b) the excitation energy of H-2 was used to enhance reactivity while the excitation of the NH2 bending mode hampers the reaction, (c) the calculated thermal rate constants are very close to the experimental data and transition state theory results at high and middle temperature, while they are ten times higher than that of transition state theory at low temperature (T=200 K), and (d) the equilibrium constants results indicate that the approximations applied may have different roles in the forward and reverse reactions. (c) 2007 American Institute of Physics. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Physics |
| 关键词[WOS] | TRANSITION-STATE THEORY ; MULTIDIMENSIONAL TUNNELING PROBABILITIES ; POTENTIAL-ENERGY SURFACE ; CHEMICAL-REACTION RATES ; SHOCK-TUBE TECHNIQUE ; FLASH-PHOTOLYSIS ; RESONANCE-ABSORPTION ; HYDROGEN ABSTRACTION ; RATE CONSTANTS ; GAS-PHASE |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000250983600017 |
| 公开日期 | 2015-08-18 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/4873]  |
| 专题 | 武汉物理与数学研究所_2011年以前论文发表（包括2011年） |
| 作者单位 | 1.Wuhan Inst Phys & Math, Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Univ Extremadura, Dept Quim Fis, E-06071 Badajoz, Spain |
| 推荐引用方式 GB/T 7714 | Yang, Minghui,Corchado, Jose C.. Seven dimensional quantum dynamics study of the H-2+NH2 -> H+NH3 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2007,127(18). |
| APA | Yang, Minghui,&Corchado, Jose C..(2007).Seven dimensional quantum dynamics study of the H-2+NH2 -> H+NH3 reaction.JOURNAL OF CHEMICAL PHYSICS,127(18). |
| MLA | Yang, Minghui,et al."Seven dimensional quantum dynamics study of the H-2+NH2 -> H+NH3 reaction".JOURNAL OF CHEMICAL PHYSICS 127.18(2007). |
入库方式： OAI收割
来源：武汉物理与数学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。