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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
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
2014-04-23
DOI10.1007/s00214-014-1489-2
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
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
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.
语种英语
WOS记录号WOS:000334932000001
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145892
专题中国科学院大连化学物理研究所
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
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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).
APA Yao, Cui-Xia,Zhang, Pei-Yu,Duan, Zhi-Xin,&Zhao, Guang-Jiu.(2014).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.THEORETICAL CHEMISTRY ACCOUNTS,133(6).
MLA Yao, Cui-Xia,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".THEORETICAL CHEMISTRY ACCOUNTS 133.6(2014).
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