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

	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-Xia 1,2; Zhang, Pei-Yu 1; Duan, Zhi-Xin 1,3; Zhao, Guang-Jiu 1
刊名	theoretical chemistry accounts
	2014-04-23
卷号	133 期号:6
关键词	State-to-state Wave packet Differential cross sections GPU Nitrogen H2 H plus NH
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000334932000001
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145892]
专题	大连化学物理研究所_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
推荐引用方式 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).