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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2013-02-21
DOI10.1021/jp312084r
Volume117Issue:7Pages:1406-1412
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordPOTENTIAL-ENERGY SURFACES ; AB-INITIO CALCULATIONS ; WAVE-PACKET ; CHEMICAL-REACTIONS ; HE2H+ ; CLUSTERS ; STATES
AbstractA 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.
Language英语
WOS IDWOS:000315432300004
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137900
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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