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题名: Influence of collision energy on the dynamics of the reaction H (S-2) + NH (X-3 Sigma(-)) -> N (S-4) + H-2 (X-1 Sigma(+)(g)) by the state-to-state quantum mechanical study
作者: Yao, Cui-Xia1, 2;  Zhang, Pei-Yu1;  Duan, Zhi-Xin1, 3;  Zhao, Guang-Jiu1
关键词: State-to-state ;  Wave packet ;  Differential cross sections ;  GPU ;  Nitrogen ;  H2 ;  H plus NH
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2014-04-23
DOI: 10.1007/s00214-014-1489-2
卷: 133, 期:6
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: State-to-state time-dependent quantum dynamics calculations have been carried out to study the abstraction processes in the title reaction for the first time. The ab initio potential energy surface of the lowest quartet electronic state of the system recently reported by Zhai et al. (J Chem Phys 135:104314/1-104314/7, 2011) is employed in this investigation. Influences of the collision energy on the product state-resolved differential cross sections (DCSs) are calculated and discussed. For low collision energies, we find that reactive collisions along the collinear pathway result in the H-2 product backward scattering. In the case of high collision energy, the stripping collisions with larger impact parameters tend to produce sideways scattering and furnish a high internal excitation of the H-2. The product H-2 is found to have an inverted rotational distribution and no inversion in vibrational distributions. Moreover, the state-to-state DCSs provide a global perspective of the reaction mechanisms and their contribution to the final H-2 internal energy states. A reaction model is built and works well for our calculated results.
关键词[WOS]: DIFFERENTIAL CROSS-SECTIONS ;  WAVE-PACKET APPROACH ;  GRAPHICS PROCESSING UNITS ;  AB-INITIO ;  N(D-2)+H-2 REACTION ;  F+H-2 REACTION ;  STATE ;  SCATTERING ;  SURFACE ;  INTERPOLATION
语种: 英语
WOS记录号: WOS:000334932000001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145892
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Dalian JiaoTong Univ, Dept Phys, Dalian 116028, Peoples R China

Recommended Citation:
Yao, Cui-Xia,Zhang, Pei-Yu,Duan, Zhi-Xin,et al. Influence of collision energy on the dynamics of the reaction H (S-2) + NH (X-3 Sigma(-)) -> N (S-4) + H-2 (X-1 Sigma(+)(g)) by the state-to-state quantum mechanical study[J]. THEORETICAL CHEMISTRY ACCOUNTS,2014,133(6).
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