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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
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
2015-08-01
DOI10.1088/1674-1056/24/8/083104
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
关键词[WOS]POTENTIAL-ENERGY SURFACE ; GRAPHICAL PROCESSING UNITS ; WAVE-PACKET APPROACH ; REACTIVE SCATTERING ; CROSS-SECTIONS ; AMMONIA ; FLAMES ; RATES ; H-2 ; NO
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.
语种英语
WOS记录号WOS:000361906000023
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146568
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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).
APA Zhang Jing,Gao Shou-Bao,Wu Hui,&Meng Qing-Tian.(2015).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.CHINESE PHYSICS B,24(8).
MLA Zhang Jing,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".CHINESE PHYSICS B 24.8(2015).
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