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题名: Accurate Study on the Quantum Dynamics of the He + HeH+ (X-1 Sigma(+)) Reaction on A New ab lnitio Potential Energy Surface for the Lowest 1(1)A' Electronic Singlet State
作者: Xu, Wenwu1;  Zhang, Peiyu1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2013-02-21
DOI: 10.1021/jp312084r
卷: 117, 期:7, 页:1406-1412
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: A time-dependent quantum wave packet method is used to investigate the dynamics of the He + HeH+(X-1 Sigma(+)) reaction based on a new potential energy surface [Liang et al., J. Chem. Phys. 2012, 136, 094307]. The coupled channel (CC) and centrifugal-sudden (CS) reaction probabilities as well as the total integral cross sections are calculated. A comparison of the results with and without Coriolis coupling revealed that the number of K states N-K (K is the projection of the total angular momentum J on the body-fixed z axis) significantly influences the reaction threshold. The effective potential energy profiles of each N-K for the He + HeH+ reaction in a collinear geometry indicate that the barrier height gradually decreased with increased N-K. The calculated time evolution of CC and CS probability density distribution over the collision energy of 0.27-0.36 eV at total angular momentum J = 50 clearly suggests a lower reaction threshold of CC probabilities. The CC cross sections are larger than the CS results within the entire energy range, demonstrating that the Coriolis coupling effect can effectively promote the He + HeH+ reaction.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  AB-INITIO CALCULATIONS ;  WAVE-PACKET ;  CHEMICAL-REACTIONS ;  HE2H+ ;  CLUSTERS ;  STATES
语种: 英语
WOS记录号: WOS:000315432300004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137900
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

Recommended Citation:
Xu, Wenwu,Zhang, Peiyu. Accurate Study on the Quantum Dynamics of the He + HeH+ (X-1 Sigma(+)) Reaction on A New ab lnitio Potential Energy Surface for the Lowest 1(1)A' Electronic Singlet State[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(7):1406-1412.
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