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学科主题: 物理化学
题名: Coriolis coupling effect of state-to-state quantum dynamics for He + HeH+
作者: Wu, Dan1;  Guo, Mingxing2;  Wang, Yun1;  Yin, Shuhui1;  Sun, Zhigang3;  Hoffmann, Mark R.4
通讯作者: 尹淑慧 ;  孙志刚 ;  MarkR.Hoffmann
关键词: Coriolis coupling effect ;  State-to-state ;  Time-dependent quantum wave packet ;  Reaction differential cross section
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2014-08-13
DOI: 10.1007/s00214-014-1552-z
卷: 133, 期:10, 页:1552
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: To study the Coriolis coupling (CC) effect on the proton transfer reaction He + HeH+ -> HeH+ + He on a state-to-state level, a time-dependent quantum wave packet approach is performed based on a new potential energy surface constructed by Liang et al. The CC and centrifugal sudden (CS) approximation state-to-state integral cross section and thermal rate constants are obtained for the first time. The total and the state-to-state differential cross sections (DCSs) are calculated over a collision energy range of 0.01-0.4 eV. Comparisons between the CC and CS results reveal that the CC effect significantly influences the title reaction and that neglecting the CC effect lowers the cross sections and thermal rate constant. The CC effect significantly influences the DCSs, especially at higher product rotational quantum numbers. For the v' = 0 product states, neglecting the CC effect leads to a much larger relative error in the calculated DCSs than in the v' = 1 case. Reactant vibrational excitations have more effect in promoting reactivity than the rotational excitations.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  DEPENDENT WAVE-PACKET ;  CHEMICAL-REACTION DYNAMICS ;  AB-INITIO CALCULATIONS ;  REACTIVE SCATTERING ;  RATE CONSTANTS ;  ACCURATE ;  HYDROGEN ;  H+O-2 ;  CLUSTERS
语种: 英语
WOS记录号: WOS:000340573600001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144292
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.Dalian Maritime Univ, Dept Phys, Dalian 116026, Peoples R China
2.Dalian Maritime Univ, Environm Sci & Engn Coll, Dalian 116026, Liaoning, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
4.Univ N Dakota, Dept Chem, Grand Forks, ND 58202 USA

Recommended Citation:
Wu, Dan,Guo, Mingxing,Wang, Yun,et al. Coriolis coupling effect of state-to-state quantum dynamics for He + HeH+[J]. THEORETICAL CHEMISTRY ACCOUNTS,2014,133(10):1552.
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