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题名: State-to-state quantum dynamics of the N(S-4) + H-2(X-1 Sigma(+)) -> NH(X-3 Sigma(-)) + H(S-2) reaction and its reaction mechanism analysis
作者: Zhang Jing1;  Gao Shou-Bao1;  Wu Hui2;  Meng Qing-Tian1
关键词: state-to-state quantum dynamics ;  time-dependent wave packet ;  differential cross section ;  N(S-4) + H-2
刊名: CHINESE PHYSICS B
发表日期: 2015-08-01
DOI: 10.1088/1674-1056/24/8/083104
卷: 24, 期:8
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Multidisciplinary
研究领域[WOS]: Physics
英文摘要: Quantum state-to-state dynamics of the N(S-4) + H-2(X-1 Sigma(+)) -> NH(X-3 Sigma(-)) + H(S-2) reaction is reported in an accurate novel potential energy surface constructed by Zhai et al. (2011 J. Chem. Phys. 135 104314). The time-dependent wave packet method, which is implemented on graphics processing units, is used to calculate the differential cross sections. The influences of the collision energy on the product state-resolved integral cross sections and total differential cross sections are calculated and discussed. It is found that the products NH are predominated by the backward scattering due to the small impact parameter collisions, with only minor components being forward and sideways scattered, and have an inverted rotational distribution and no inversion in vibrational distributions; both rebound and stripping mechanisms exist in the case of high collision energies.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  GRAPHICAL PROCESSING UNITS ;  WAVE-PACKET APPROACH ;  REACTIVE SCATTERING ;  CROSS-SECTIONS ;  AMMONIA ;  FLAMES ;  RATES ;  H-2 ;  NO
语种: 英语
WOS记录号: WOS:000361906000023
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146568
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.Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhang Jing,Gao Shou-Bao,Wu Hui,et al. State-to-state quantum dynamics of the N(S-4) + H-2(X-1 Sigma(+)) -> NH(X-3 Sigma(-)) + H(S-2) reaction and its reaction mechanism analysis[J]. CHINESE PHYSICS B,2015,24(8).
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