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题名: A time-dependent quantum dynamical study of the H+HBr reaction
作者: Fu, Bina;  Zhang, Doing H.
通讯作者: 张东辉
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2007-09-27
DOI: 10.1021/jp03811z
卷: 111, 期:38, 页:9516-9521
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1102
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Time-dependent wave packet calculations were carried out to stud, the exchange and abstraction processes in the title reaction on the Kurosaki-Takayanagi potential energy surface (Kurosaki, Y.; Takayanagi, T. J. Chem. Phys. 2003, 119, 7838). Total reaction probabilities and integral cross sections were calculated for the reactant HBr initially in the ground state, first rotationally excited state, and first vibrationally excited state for both the exchange and abstraction reactions. At low collision energy, only the abstraction reaction occurs because of its low barrier height. Once the collision energy exceeds the barrier height of the exchange reaction, the exchange process quickly becomes the dominant process presumably due to its larger acceptance cone. It is found that initial vibrational excitation of HBr enhances both processes, while initial rotational excitation of HBr from j(0) = 0 to 1 has essentially no effect on both processes. For the abstraction reaction, the theoretical cross section at E, = 1.6 eV is 1.06 angstrom(2), which is smaller than the experimental result of 3 +/- 1 angstrom(2) by a factor of 2-3. On the other hand, the theoretical rate constant is larger than the experimental results by about a factor of 2 in the temperature region between 220 and 550 K. It is also found that the present quantum rate constant is larger than the TST result by a factor of 2 at 200 K. However, the agreement between the present quantum rate constant and the TST result improves as the temperature increases.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  EV COLLISION ENERGY ;  TO-STATE DYNAMICS ;  RATE CONSTANTS ;  KINETICS ;  EXCHANGE ;  SYSTEM
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000249655600045
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/99151
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, Ctr Theoret & Comp Chem, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Fu, Bina,Zhang, Doing H.. A time-dependent quantum dynamical study of the H+HBr reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(38):9516-9521.
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