Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 -> H-2 + NH2 reaction
文献类型：期刊论文
| 作者 | Song, Hongwei1; Yang, Minghui1; Guo, Hua2 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2016-10-07 |
| 卷号 | 145期号:13 |
| 英文摘要 | Vibrational excitations of reactants sometimes promote reactions more effectively than the same amount of translational energy. Such mode specificity provides insights into the transition-state modulation of reactivity and might be used to control chemical reactions. We report here a state-of-the-art full-dimensional quantum dynamical study of the hydrogen abstraction reaction H + NH3 -> H-2 + NH2 on an accurate ab initio based global potential energy surface. This reaction serves as an ideal candidate to study the relative efficacies of symmetric and degenerate antisymmetric stretching modes. Strong mode specificity, particularly for the NH3 stretching modes, is demonstrated. It is further shown that nearly identical efficacies of the symmetric and antisymmetric stretching modes of NH3 in promoting the reaction can be understood in terms of local-mode stretching vibrations of the reactant molecule. Published by AIP Publishing. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 关键词[WOS] | POTENTIAL-ENERGY SURFACE ; VIBRATIONAL-STATE CONTROL ; BOND-SELECTED REACTION ; BIMOLECULAR REACTIONS ; REACTION DYNAMICS ; TRANSITION-STATE ; QUANTUM DYNAMICS ; CL ; SPECIFICITY ; SELECTIVITY |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000386156200002 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/9611]  |
| 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.Chinese Acad Sci, Key Lab Magnet Resonance Biol Syst, State Key Lab Magnet Resonance & Atom & Mol Phys, Natl Ctr Magnet Resonance Wuhan,Wuhan Inst Phys &, Wuhan 430071, Peoples R China 2.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA |
| 推荐引用方式 GB/T 7714 | Song, Hongwei,Yang, Minghui,Guo, Hua. Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 -> H-2 + NH2 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2016,145(13). |
| APA | Song, Hongwei,Yang, Minghui,&Guo, Hua.(2016).Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 -> H-2 + NH2 reaction.JOURNAL OF CHEMICAL PHYSICS,145(13). |
| MLA | Song, Hongwei,et al."Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 -> H-2 + NH2 reaction".JOURNAL OF CHEMICAL PHYSICS 145.13(2016). |
入库方式： OAI收割
来源：武汉物理与数学研究所
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