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题名: Quantum Dynamics of Li plus HF/DF Reaction Investigated by a State-to-State Time-dependent Wave Packet Approach
作者: Li, Wen-tao1, 2, 3;  Chen, Mao-du1;  Sun, Zhi-gang2, 3
关键词: Quantum wavepacket ;  Integral and differential cross section ;  Reaction rate constant ;  Li plus HF/DF ;  Isotope effect
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-08-01
DOI: 10.1063/1674-0068/28/cjcp1507151
卷: 28, 期:4, 页:415-425
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
英文摘要: Using the reactant coordinate based time-dependent wave packet method, on the APW potential energy surface, the differential and integral cross sections of the Li+DF/HF(v=0, j=0, 1) reactions were calculated over the collision energy range from the threshold to 0.25 eV. The initial state-specified reaction rate constants of the title reaction were also calculated. The results indicate that, compared with the Li+DF reaction, the product LiF of Li+HF reaction is a little more rotationally excited but essentially similar. The initial rotational excitation from j=0 to 1 has little effect on the Li+DF reaction. However, the rotational excitation of DF does result in a little more rotationally excited product LiF. The different cross section of both reactions is forward biased in the studied collision energy range, especially at relatively high collision energy. The resonances in the Li+HF reaction may be identifiable as the oscillations in the product ro-vibrational state-resolved integral cross sections and backward scattering as a function of collusion energy. For the Li+HF reaction, the rate constant is not sensitive to the temperature and almost has no change in the temperature range considered. For the Li+DF reaction, the rate constant increase by a factor of about 10 in the temperature range of 100-300 K. Brief comparison for the total reaction probabilities and integral cross section of the Li+HF reaction has been carried out between ours and the values reported previously. The agreement is good, and the difference should come from the better convergence of our present calculations.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  LI+HF REACTION ;  REACTION PROBABILITIES ;  3-DIMENSIONAL QUANTUM ;  TRANSLATIONAL ENERGY ;  SCHRODINGER-EQUATION ;  REACTION-MECHANISMS ;  CHEMICAL-REACTIONS ;  MOLECULAR-BEAMS ;  SPLIT OPERATOR
语种: 英语
WOS记录号: WOS:000361418000007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146539
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.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Li, Wen-tao,Chen, Mao-du,Sun, Zhi-gang. Quantum Dynamics of Li plus HF/DF Reaction Investigated by a State-to-State Time-dependent Wave Packet Approach[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2015,28(4):415-425.
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