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A STATE-TO-STATE QUANTUM DYNAMICAL STUDY OF THE H plus HBr REACTION
Fu, Bina1; Zhou, Yong; Zhang, Dong H.
Source PublicationJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
2008-08-01
Volume7Issue:4Pages:777-791
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordPOTENTIAL-ENERGY SURFACES ; EV COLLISION ENERGY ; H+HX COLLISIONS ; INTERNAL ENERGY ; KINEMATIC LIMIT ; WAVE-PACKET ; SCATTERING ; PRODUCTS ; KINETICS ; EXCHANGE
AbstractThe 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.
Language英语
WOS IDWOS:000262622600024
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140781
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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