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题名: Stereo-dynamics of the exchange reaction H-a+LiHb -> LiHa+H-b and its isotopic variants
作者: Zhai Hong-Sheng1;  Yin Shu-Hui2
关键词: quasi-classical trajectory ;  reaction stereo-dynamics ;  vector correlation ;  reactive probability
刊名: CHINESE PHYSICS B
发表日期: 2012-12-01
DOI: 10.1088/1674-1056/21/12/128201
卷: 21, 期:12
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: The quasi-classical trajectory (QCT) method is used to calculate the stereo-dynamics of the exchange reaction H-a+LiHb -> LiHa+H-b and its isotopic variants based on an accurate potential energy surface reported by Prudente et a l. [Prudente F V, Marques J M C and Maniero A M 2009 Chem. Phys. Lett. 474 18]. The reactive probability of the title reaction is computed. The vector correlations and four polarization-dependent generalized differential cross sections (PDDCSs) at different collision energies are presented. The influences of the collision energy and the reagent rotation on the product polarization are studied in the present work. The results indicate that the product rotational angular momentum j' is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The product polarization distributions of the title reaction and its isotopic variants exhibit distinct differences which may arise from different mass combinations.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  PRODUCT ROTATIONAL POLARIZATION ;  INITIATED BIMOLECULAR REACTIONS ;  WAVE-PACKET DYNAMICS ;  EARLY UNIVERSE ;  AB-INITIO ;  INELASTIC-COLLISIONS ;  CHEMICAL-REACTIONS ;  LITHIUM CHEMISTRY ;  QUANTUM DYNAMICS
语种: 英语
WOS记录号: WOS:000314221400078
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138094
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Dalian Maritime Univ, Dept Phys, Dalian 116026, Peoples R China

Recommended Citation:
Zhai Hong-Sheng,Yin Shu-Hui. Stereo-dynamics of the exchange reaction H-a+LiHb -> LiHa+H-b and its isotopic variants[J]. CHINESE PHYSICS B,2012,21(12).
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