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The investigation of spin-orbit effect for the F(P-2) plus HD reaction
Zhang, Y; Xie, TX; Han, KL; Zhang, JZH
刊名JOURNAL OF CHEMICAL PHYSICS
2004-04-01
DOI10.1063/1.1650302
120期:13页:6000-6004
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]ELECTRONIC NONADIABATIC TRANSITIONS ; MOLECULAR-BEAM EXPERIMENTS ; POTENTIAL-ENERGY SURFACES ; F+H-2 REACTION ; REACTION DYNAMICS ; SUPERSONIC JETS ; CROSS-SECTIONS ; DISTRIBUTIONS ; SCATTERING ; ABSORPTION
英文摘要In this paper, we employ the time-dependent quantum wave packet method to study the reaction of F(P-2(3/2), P-2(1/2)) with HD on the Alexander-Stark-Werner potential energy surface. The reaction probabilities and total integral cross sections of the spin-orbit ground and excited states for the two possible products of the system are calculated. Because the reaction channel of the excited spin-orbit state is closed at the resonance energy, the resonance feature does not appear in the reaction probabilities and cross section for the F(P-2(1/2))+HD(v=j=0)-->HF+D reaction, in contrast with that found for the ground spin-orbit state. We also compare the average cross sections of the two possible products with the experimental measurement. The resonance peak in the present average cross section for the HF+D product is slightly larger than the experimental result, but much smaller than that of the single-state calculations on the potential energy surface of Stark and Werner. It seems that the spin-orbit coupling would play a relatively important role in this reaction. Moreover, the isotope effects of the ground and excited spin-orbit states and the reactivity of the two product channels from the excited spin-orbit state are presented. (C) 2004 American Institute of Physics.
语种英语
WOS记录号WOS:000220269100017
引用统计
被引频次:37[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/321008/139389
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.NYU, Dept Chem, New York, NY 10003 USA
4.Nanjing Univ, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China
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Zhang, Y,Xie, TX,Han, KL,et al. The investigation of spin-orbit effect for the F(P-2) plus HD reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2004,120(13):6000-6004.
APA Zhang, Y,Xie, TX,Han, KL,&Zhang, JZH.(2004).The investigation of spin-orbit effect for the F(P-2) plus HD reaction.JOURNAL OF CHEMICAL PHYSICS,120(13),6000-6004.
MLA Zhang, Y,et al."The investigation of spin-orbit effect for the F(P-2) plus HD reaction".JOURNAL OF CHEMICAL PHYSICS 120.13(2004):6000-6004.
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