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题名: A STATE-TO-STATE QUANTUM DYNAMICAL STUDY OF THE H plus HBr REACTION
作者: Fu, Bina1;  Zhou, Yong;  Zhang, Dong H.
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2008-08-01
卷: 7, 期:4, 页:777-791
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The time-dependent wave packet method was used to calculate the state-to-state differential cross sections for abstraction and exchange processes in the title reaction on the Kurosaki-Takayanagi potential energy surface [Kurosaki Y, Takayanagi T, J Chem Phys 119: 7838, 2003], with the reactant HBr initially in the ground rovibrational state. It is found that the trend in the product distributions is similar for abstraction and exchange processes, but the differential cross sections are very different. For the exchange reaction, the product is mainly scattered in the backward hemisphere for collision energy up to 2.0 eV, although forward scattering gradually shows up in high collision energies. While for abstraction reaction, the differential cross section changes substantially with the collision energy, moving from predominantly backward peaked at low collision energy to predominantly forward peaked at high collision energy. The rovibrational state resolved differential cross section at collision energy of 2.0 eV exhibits two peaks for the abstraction reaction, one is around the angle of 50 degrees, and the other at 0 degrees. It is found that the peaks around 50 degrees, are below the corresponding maximum j' lines provided by the kinematic constraint model, while the forward-scattered peaks straddle both sides of the kinematic limit, and are likely contributed from both the direct and the migratory reaction mechanisms as proposed by Zare and coworkers.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  EV COLLISION ENERGY ;  H+HX COLLISIONS ;  INTERNAL ENERGY ;  KINEMATIC LIMIT ;  WAVE-PACKET ;  SCATTERING ;  PRODUCTS ;  KINETICS ;  EXCHANGE
语种: 英语
WOS记录号: WOS:000262622600024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140781
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.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Fu, Bina,Zhou, Yong,Zhang, Dong H.. A STATE-TO-STATE QUANTUM DYNAMICAL STUDY OF THE H plus HBr REACTION[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2008,7(4):777-791.
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