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题名: Time-dependent quantum wave packet study of F+HCl and F+DCl reactions
作者: Sun, Zhi-Gang;  Lee, Soo Y.;  Zhang, Dong-Hui
通讯作者: 张东辉
关键词: time-dependent wave packet ;  reactive scattering ;  F plus HCl
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2007-08-27
DOI: 10.1088/1674-0068/20/04/365-371
卷: 20, 期:4, 页:365-371
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]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The F+HCl and F+DCl reactions are studied by the time-dependent quantum wave packet method, using the most recent potential energy surface reported by Deskevich et al.. Total reaction probabilities for a number of initial ro-vibrational states of HCl and DCl diatomic moiety are presented in the case of total angular momentum J=0. It is found that for both reactions the initial rotational excitation of the diatomic moiety enhances greatly the reaction probabilities but this effect is more significant for F+HCl system. This is mainly due to larger rotational constant of the HCl reagent. The initial vibrational excitation of the diatomic moiety has little effect on the reactivity for both systems except shifting down the collision energy threshold. The results indicate that the reaction coordinates for these two systems are effectively along rotational freedom degree. More quantum phenomena, such as tunneling and resonance, are observed in F+HCl reaction than F+DCl reaction, and for the initial states studied, the reactivity of the later is lower. Different skewing angles of these two systems account for these isotopic differences.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  O(P-3) PLUS HCL ;  DEUTERIUM-ISOTOPE VARIANTS ;  HEAVY CHEMICAL-REACTIONS ;  SEPARATRIX CROSSINGS ;  REACTION PROBABILITY ;  REACTION DYNAMICS ;  RATE CONSTANTS ;  RESONANCES ;  SCATTERING
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000249465100006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/98807
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, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637616, Singapore

Recommended Citation:
Sun, Zhi-Gang,Lee, Soo Y.,Zhang, Dong-Hui. Time-dependent quantum wave packet study of F+HCl and F+DCl reactions[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2007,20(4):365-371.
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