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A time-dependent quantum dynamical study of the H+HBr reaction
Fu, Bina; Zhang, Doing H.; Zhang DH(张东辉); Zhang DH(张东辉)
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2007-09-27
DOI10.1021/jp03811z
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
关键词[WOS]POTENTIAL-ENERGY SURFACES ; EV COLLISION ENERGY ; TO-STATE DYNAMICS ; RATE CONSTANTS ; KINETICS ; EXCHANGE ; SYSTEM
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.
语种英语
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WOS记录号WOS:000249655600045
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被引频次:29[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/99151
专题中国科学院大连化学物理研究所
通讯作者Zhang DH(张东辉); Zhang DH(张东辉)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Comp Chem, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Fu, Bina,Zhang, Doing H.,Zhang DH,et al. A time-dependent quantum dynamical study of the H+HBr reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(38):9516-9521.
APA Fu, Bina,Zhang, Doing H.,张东辉,&张东辉.(2007).A time-dependent quantum dynamical study of the H+HBr reaction.JOURNAL OF PHYSICAL CHEMISTRY A,111(38),9516-9521.
MLA Fu, Bina,et al."A time-dependent quantum dynamical study of the H+HBr reaction".JOURNAL OF PHYSICAL CHEMISTRY A 111.38(2007):9516-9521.
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