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	State-resolved dynamics study of the h plus hs reaction on the (3)a ' and (3)a '' states with time-dependent quantum wave packet method
	Wu, Hui1; Duan, Zhi-Xin2; Yin, Shu-Hui3; Zhao, Guang-Jiu1
刊名	Journal of chemical physics
	2016-09-28
卷号	145期号:12页码:11
ISSN号	0021-9606
DOI	10.1063/1.4962543
通讯作者	Zhao, guang-jiu(gjzhao@dicp.ac.cn)
英文摘要	The quantum dynamics calculations of the h + hs (v = 0, j = 0) reaction on the (3)a' and (3)a '' potential energy surfaces (pess) are performed using the reactant coordinate based time-dependent wave packet method. state-averaged and state-resolved results for both channels of the title reaction are presented in the 0.02-1.0 ev collision energy range and compared with those carried out with quasi-classical trajectory (qct) method. total integral cross sections (icss) for both channels are in excellent agreement with previous quantum mechanical (qm)-coriolis coupling results while poorly agree with the qct icss of the exchange channel, particularly near the threshold energy region. the product rotational distributions show that for the abstraction channel, the agreement between our qm and the qct results improves with increasing collision energy. for the exchange channel, our calculations predict colder rotational distributions as compared to those obtained by qct calculations. although the qm total differential cross sections (dcss) are in qualitatively good agreement with the qct results, the two sets of the state-to-state dcss with several peaks exhibit great divergences. the origin of the divergences are traced by analyzing the qm dcs for the h + hs (v = 0, j = 0) -> h-2 (v' = 0, j' = 0) + s reaction on the (3)a '' pes at e-c = 1.0 ev. it is discovered that several groups of j partial waves are involved in the reaction and the shape of the dcs is greatly altered by quantum interferences between them. published by aip publishing.
WOS关键词	INSERTION REACTION DYNAMICS ; INITIO POTENTIAL SURFACE ; SCATTERING DYNAMICS ; CHEMICAL-REACTION ; PROCESSING UNITS ; ENERGY SURFACE ; S(D-1)+H-2 ; H2S ; INTERFERENCE ; EXCITATION
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000385562600027
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2374907
专题	中国科学院大学
通讯作者	Zhao, Guang-Jiu
作者单位	1.Univ Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Dalian Jiao Tong Univ, Sch Sci, Dalian 116023, Peoples R China 3.Dalian Maritime Univ, Dept Phys, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Wu, Hui,Duan, Zhi-Xin,Yin, Shu-Hui,et al. State-resolved dynamics study of the h plus hs reaction on the (3)a ' and (3)a '' states with time-dependent quantum wave packet method[J]. Journal of chemical physics,2016,145(12):11.
APA	Wu, Hui,Duan, Zhi-Xin,Yin, Shu-Hui,&Zhao, Guang-Jiu.(2016).State-resolved dynamics study of the h plus hs reaction on the (3)a ' and (3)a '' states with time-dependent quantum wave packet method.Journal of chemical physics,145(12),11.
MLA	Wu, Hui,et al."State-resolved dynamics study of the h plus hs reaction on the (3)a ' and (3)a '' states with time-dependent quantum wave packet method".Journal of chemical physics 145.12(2016):11.

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