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A STATE-TO-STATE QUANTUM DYNAMICAL STUDY OF THE H plus HBr REACTION
Fu, Bina1; Zhou, Yong; Zhang, Dong H.
刊名JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
2008-08-01
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
关键词[WOS]POTENTIAL-ENERGY SURFACES ; EV COLLISION ENERGY ; H+HX COLLISIONS ; INTERNAL ENERGY ; KINEMATIC LIMIT ; WAVE-PACKET ; SCATTERING ; PRODUCTS ; KINETICS ; EXCHANGE
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.
语种英语
WOS记录号WOS:000262622600024
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140781
专题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.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
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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.
APA Fu, Bina,Zhou, Yong,&Zhang, Dong H..(2008).A STATE-TO-STATE QUANTUM DYNAMICAL STUDY OF THE H plus HBr REACTION.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,7(4),777-791.
MLA Fu, Bina,et al."A STATE-TO-STATE QUANTUM DYNAMICAL STUDY OF THE H plus HBr REACTION".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 7.4(2008):777-791.
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