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题名: Quantum and quasi-classical studies of the He + HeD+ -> HeD+ + He exchange reaction and its isotopic variant
作者: Yao, Cui-Xia1, 2
关键词: Time-dependent wavepacket ;  Quasi-classical trajectory ;  Potential energy surface ;  Integral cross section
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2014-08-13
DOI: 10.1007/s00214-014-1554-x
卷: 133, 期:10
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: We have carried out a detailed dynamics study of the exchange reaction He + HeD+ (nu = 0-2, j = 0) using both quasi-classical trajectory (QCT) and time-dependent wave packet (TDWP) methods on the new LYWZ potential energy surface constructed by Liang et al. (J Chem Phys 136: 094307, 2012). Comparison between the integral cross sections (ICSs) from the QCT and TDWP calculations confirms the QCT method can be used to calculate the ICS for the title reaction. A comparison of ICSs with and without Coriolis coupling (CC) demonstrates that the CC is crucial for an accurate description of the dynamics of the title reaction. While reagent vibrational excitation has a marked and different influence on the title reaction and its isotopic variant He + HeH+, rotational excitation has nearly no influence for both reactions.
关键词[WOS]: DEPENDENT WAVE-PACKET ;  POTENTIAL-ENERGY SURFACE ;  TOTAL REACTION PROBABILITIES ;  DYNAMICAL RESONANCES ;  CHEMICAL-REACTIONS ;  BOUND-STATES ;  SCATTERING ;  POLARIZATION ;  COLLISIONS ;  ACCURATE
语种: 英语
WOS记录号: WOS:000340573700001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145727
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, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China

Recommended Citation:
Yao, Cui-Xia. Quantum and quasi-classical studies of the He + HeD+ -> HeD+ + He exchange reaction and its isotopic variant[J]. THEORETICAL CHEMISTRY ACCOUNTS,2014,133(10).
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