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题名: Time-dependent quantum dynamics study of the Cl plus HD reaction
作者: Yang, BH;  Yin, HM;  Han, KL;  Zhang, JZH
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2000-11-16
卷: 104, 期:45, 页:10517-10525
收录类别: SCI
文章类型: Article
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: The dynamics of the Cl + HD reaction has been studied by means of time-dependent quantum wave packet calculations on the G3 and BW2 potential energy surfaces. Initial state-specific total reaction probabilities and integral cross sections are calculated, and the thermal rate constant is obtained. The good agreement was shown in the comparison of our integral cross sections with other quantum mechanics calculations on the same PES. The thermal rate constants on the G3 surface are close to the experiment findings. In the case of neglect of spin-orbit coupling in the ab initio calculations of the BW2 surface, the thermal rate constants on the surface are somewhat higher than the experimental measurement. When the spin-orbit coupling is taken into account, the thermal rate constants on the BW2 surface are close to the experiment as well.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  THERMAL RATE-CONSTANT ;  REACTION PROBABILITIES ;  RATE COEFFICIENTS ;  WAVE-PACKET ;  H-2+OH REACTION ;  SCATTERING ;  SYSTEM ;  WAVEPACKET ;  CL+H-2->HCL+H
语种: 英语
WOS记录号: WOS:000165355400059
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138767
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 Computat Chem, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.NYU, Dept Chem, New York, NY 10003 USA

Recommended Citation:
Yang, BH,Yin, HM,Han, KL,et al. Time-dependent quantum dynamics study of the Cl plus HD reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2000,104(45):10517-10525.
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