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题名: Influence of collision energy and reagent rotation on the cross sections and product polarizations of the reaction F plus HCl
作者: Duan, Zhi Xin1, 2;  Li, Wen Liang1;  Qiu, Ming Hui2
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-04-14
DOI: 10.1063/1.3701825
卷: 136, 期:14
收录类别: SCI
文章类型: Article
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Quasiclassical trajectory calculations have been carried out for the F+HCl reaction in three dimensions on a recent DHSN PES of the ground 1(2)A' electronic state [M. P. Deskevich, M. Y. Hayes, K. Takahashi, R. T. Skodje, and D. J. Nesbitt, J. Chem. Phys. 124, 224303 (2006)]. The effects of the collision energy and the reagent initial rotational excitation on the cross sections and product polarization are studied for the v = 0 and j <= 10 states of HCl over a wide collision energy range. It has been found that either the collision energy or the HCl rotational excitation increase remarkably reaction cross sections. The QCT-calculated integral cross sections are in good agreement with previous QM results. A detailed study on product polarization for the title reaction is also performed. The calculated results show that the product rotational angular momentum j' is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The orientation of the HF product rotational angular momentum vector j' depends very sensitively on the collision energy and also affected by the reagent rotation. The theoretical findings and especially the roles of the collision energy and initial rotational momentum on the product polarization are discussed and reasonably explained by the HLH mass combination, the property of the PES, as well as the reactive mechanism. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3701825]
关键词[WOS]: INITIATED BIMOLECULAR REACTIONS ;  DEUTERIUM-ISOTOPE VARIANTS ;  TRANSITION-STATE THEORY ;  QUANTUM WAVE-PACKET ;  TRAJECTORY CALCULATIONS ;  ABSTRACTION REACTIONS ;  HYDROGEN ABSTRACTION ;  RATE CONSTANTS ;  CL REACTION ;  SURFACE
语种: 英语
WOS记录号: WOS:000303146800028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142915
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, Liaoning, Peoples R China
2.DaLian JiaoTong Univ, Dept Phys, Dalian 116028, Peoples R China

Recommended Citation:
Duan, Zhi Xin,Li, Wen Liang,Qiu, Ming Hui. Influence of collision energy and reagent rotation on the cross sections and product polarizations of the reaction F plus HCl[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(14).
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