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题名: A time-dependent wave-packet quantum scattering study of the reaction H-2(+)(v=0-2,4,6; j=1)+He -> HeH++H
作者: Chu, TS;  Lu, RF;  Han, KL;  Tang, XN;  Xu, HF;  Ng, CY
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2005-06-22
DOI: 10.1063/1.1948380
卷: 122, 期:24
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: The quantum scattering dynamics calculation was carried out for the titled reaction in the collision energy range of 0.0-2.4 eV with reactant H-2(+) in the rotational state j=1 and vibrational states v=0-2, 4, and 6. The present time-dependent wave-packet calculation takes into account the Coriolis coupling (CC) and uses the accurate ab initio potential-energy surface of Palmieri [Mol. Phys. 98, 1835 (2000)]. The importance of including the CC quantum scattering calculation has been revealed by the comparison between the CC calculation and the previous coupled state (CS) calculation. The CC total cross sections for the v=2, 4, and 6 states show collision energy-dependent behaviors different from those based on the CS calculation. Furthermore, the collision energy dependence of the total cross sections obtained in the present CC calculation only exhibits minor oscillations, indicating that the chance is slim for reactive resonances in total cross sections to survive through the partial-wave averaging. The magnitude and profile of the CC total cross sections for v=0-2 in the collision energy range of 0.0-2.5 eV are found to be consistent with experimental cross sections obtained recently by Tang [J. Chem. Phys. 122, 164301 (2005)] after taking into account the experimental uncertainties. (c) 2005 American Institute of Physics.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  ION-MOLECULE REACTIONS ;  CENTRIFUGAL SUDDEN APPROXIMATION ;  CROSS-SECTIONS ;  REACTION PROBABILITIES ;  MECHANICAL CALCULATIONS ;  STATES APPROXIMATION ;  HE ;  COLLISIONS ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000230332400037
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139817
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.Univ Calif Davis, Dept Chem, Davis, CA 95616 USA

Recommended Citation:
Chu, TS,Lu, RF,Han, KL,et al. A time-dependent wave-packet quantum scattering study of the reaction H-2(+)(v=0-2,4,6; j=1)+He -> HeH++H[J]. JOURNAL OF CHEMICAL PHYSICS,2005,122(24).
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