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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
KeywordState-to-state Wave Packet Differential Cross Sections Gpu Nitrogen H2 h Plus Nh
Source PublicationTHEORETICAL CHEMISTRY ACCOUNTS
2014-04-23
DOI10.1007/s00214-014-1489-2
Volume133Issue:6
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordDIFFERENTIAL CROSS-SECTIONS ; WAVE-PACKET APPROACH ; GRAPHICS PROCESSING UNITS ; AB-INITIO ; N(D-2)+H-2 REACTION ; F+H-2 REACTION ; STATE ; SCATTERING ; SURFACE ; INTERPOLATION
AbstractState-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.
Language英语
WOS IDWOS:000334932000001
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145892
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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