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题名: Time-Dependent Wave Packet Quantum and Quasi-Classical Trajectory Study of He + H-2(+), D-2(+) -> HeH+ + H, HeD+ + D Reaction on an Accurate FCI Potential Energy Surface
作者: Zhao, Juan1, 2;  Luo, Yi1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2012-03-15
DOI: 10.1021/jp2121998
卷: 116, 期:10, 页:2388-2393
收录类别: SCI
文章类型: Article
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The quantum scattering dynamics and quasi-classical trajectory (QCT) calculations have been carried out for the title reaction on an accurate potential energy surface (PES) computed using the full configuration interaction (FCI). On the basis of the PES, the integral cross-sections of He + H-2(+)(v = 0-3, j = I) -> HeH+ + H reaction have been calculated, and the results are generally agreed with the experimental cross-sections obtained by Tang et al. [J. Chem. Phys. 2005, 122, 164301] after taking into account the experimental uncertainties, which proves the reliability of implementing dynamics calculations on the FCI PES. The reaction probability of He + D-2(+)(v = 0-2, j = 0) -> HeD+ + D reactions for total angular momentum J = 0 and the integral cross-section (ICS) have been calculated. The significant quantum effect has been explored by the comparison between the QCT reaction probabilities (or ICS) and the quantum mechanical (QM) reaction probabilities (or ICS), which may be attributed to the deep well in the PES of this light atoms system. Furthermore, the role of Coriolis coupling (CC) effects has also been found not important by the comparison between the CC calculation and the centrifugal sudden (CS) approximation calculation, except that the CC total cross-sections for the v = 1 and 2 states show the collision energy-dependent behaviors in the low-energy area, which are different from those based on the CS calculation.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  CHEMICAL-REACTION DYNAMICS ;  HD+ COLLISIONS ;  SCATTERING CALCULATIONS ;  REACTION PROBABILITIES ;  MECHANICAL CALCULATIONS ;  CROSS-SECTIONS ;  RESONANCES ;  STATE ;  SYSTEM
语种: 英语
WOS记录号: WOS:000301509400002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142907
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 Pharmaceut Sci & Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhao, Juan,Luo, Yi. Time-Dependent Wave Packet Quantum and Quasi-Classical Trajectory Study of He + H-2(+), D-2(+) -> HeH+ + H, HeD+ + D Reaction on an Accurate FCI Potential Energy Surface[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2012,116(10):2388-2393.
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