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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
Xu, Wenwu; Zhang, Peiyu
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2013-02-21
DOI10.1021/jp312084r
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
关键词[WOS]POTENTIAL-ENERGY SURFACES ; AB-INITIO CALCULATIONS ; WAVE-PACKET ; CHEMICAL-REACTIONS ; HE2H+ ; CLUSTERS ; STATES
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.
语种英语
WOS记录号WOS:000315432300004
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被引频次:11[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137900
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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.
APA Xu, Wenwu,&Zhang, Peiyu.(2013).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.JOURNAL OF PHYSICAL CHEMISTRY A,117(7),1406-1412.
MLA Xu, Wenwu,et al."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".JOURNAL OF PHYSICAL CHEMISTRY A 117.7(2013):1406-1412.
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