Energy and rotation-dependent stereodynamics of H(S-2) + NH(a(1)Delta) -> H-2(X-1 Sigma(+)(g)) + N(D-2) reaction

doi:10.1088/1674-1056/25/2/023401

	Energy and rotation-dependent stereodynamics of H(S-2) + NH(a(1)Delta) -> H-2(X-1 Sigma(+)(g)) + N(D-2) reaction
	Yu, Yang 1; Ma, Feng-Cai 1; Li, Yong-Qing 1,2; Yang, Yun-Fan 1; Zhang, Yong-Jia 1
刊名	CHINESE PHYSICS B
	2016-02-01
卷号	25 期号:2
关键词	Differential Cross Section Stereodynamics Rotational Excitation Rotational Polarization Vector Correlation
ISSN号	1674-1056
DOI	10.1088/1674-1056/25/2/023401
文献子类	Article
英文摘要	Quasi-classical trajectory calculations are performed to study the stereodynamics of the H(S-2) + NH (a(1)Delta) -> H-2(X-1 Sigma(+)(g)) + N (D-2) reaction based on the first excited state NH2(1(2)A') potential energy surface reported by Li et al. [Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644] for the first time. We observe the changes of differential cross-sections at different collision energies and different initial reagent rotational excitations. The influence of collision energy on the k-k' distribution can be attributed to a purely impulsive effect. Initial reagent rotational excitation transforms the reaction mechanism from insertion to abstraction. The effect of initial reagent rotational excitations on k-k' distribution can be explained by the rotational excitation enlarging the rotational rate of reagent NH in the entrance channel to reduce the probability of collision between incidence H atom and H atom of target molecular. We also investigate the changes of vector correlations and find that the rotational angular momentum vector j' of the product H-2 is not only aligned, but also oriented along the y axis. The alignment parameter, the disposal of total angular momentum and the reaction mechanism are all analyzed carefully to explain the polarization behavior of the product rotational angular moment.
WOS关键词	ELECTRONIC GROUND-STATE ; BASIS-SET LIMIT ; N(D-2)+H-2 REACTION ; WAVE-PACKET ; REACTION DYNAMICS ; NH2 ; SURFACE ; POLARIZATION ; DISTRIBUTIONS ; EXTRAPOLATION
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000370179100019
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/171226]
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
通讯作者	Ma, Feng-Cai; Li, Yong-Qing
作者单位	1.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Yu, Yang,Ma, Feng-Cai,Li, Yong-Qing,et al. Energy and rotation-dependent stereodynamics of H(S-2) + NH(a(1)Delta) -> H-2(X-1 Sigma(+)(g)) + N(D-2) reaction[J]. CHINESE PHYSICS B,2016,25(2).
APA	Yu, Yang,Ma, Feng-Cai,Li, Yong-Qing,Yang, Yun-Fan,&Zhang, Yong-Jia.(2016).Energy and rotation-dependent stereodynamics of H(S-2) + NH(a(1)Delta) -> H-2(X-1 Sigma(+)(g)) + N(D-2) reaction.CHINESE PHYSICS B,25(2).
MLA	Yu, Yang,et al."Energy and rotation-dependent stereodynamics of H(S-2) + NH(a(1)Delta) -> H-2(X-1 Sigma(+)(g)) + N(D-2) reaction".CHINESE PHYSICS B 25.2(2016).