Competition between the H-and D-atom transfer channels in the H2O+ + HD reaction: reduceddimensional quantum and quasi-classical studies

doi:10.1039/c7cp02889j

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 理论与交叉研究部

	Competition between the H-and D-atom transfer channels in the H2O+ + HD reaction: reduceddimensional quantum and quasi-classical studies
	Yang, Minghui 3; Guo, Hua 1; Li, Anyang 2; Song, Hongwei 3
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2017-07-14
卷号	19 期号:26 页码:17396-17403
DOI	10.1039/c7cp02889j
文献子类	Article
英文摘要	The ion-molecule reaction between a water cation and a hydrogen molecule has recently attracted considerable interest due to its importance in astrochemistry. In this work, the intramolecular isotope effect of the H2O+ + HD reaction is investigated using a seven-dimensional initial state-selected time-dependent wave packet approach as well as a full-dimensional quasi-classical trajectory method on a full-dimensional ab initio global potential energy surface. The calculated branching ratios for the formation of H3O+ and H2DO+ via H-and D-transfer agree reasonably well with the experimental values. The preference to the formation of the H3O+ product observed using the experiment at low collision energies is reproduced by theoretical calculat(i)ons and explained by a one-dimensional effective potential model.
WOS关键词	ION-MOLECULE REACTION ; ISOTOPIC BRANCHING RATIO ; POTENTIAL-ENERGY SURFACE ; CROSS-SECTIONS ; ABSTRACTION REACTIONS ; BIMOLECULAR REACTIONS ; INTERSTELLAR CLOUDS ; QUANTUM DYNAMICS ; CL+HD REACTION ; CHEMISTRY
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000405422900050
资助机构	National Natural Science Foundation of China(21603266 ; National Natural Science Foundation of China(21603266 ; Air Force Office of Scientific Research(AFOSR-FA9550-15-1-0305) ; Air Force Office of Scientific Research(AFOSR-FA9550-15-1-0305) ; 21373266) ; 21373266) ; National Natural Science Foundation of China(21603266 ; National Natural Science Foundation of China(21603266 ; Air Force Office of Scientific Research(AFOSR-FA9550-15-1-0305) ; Air Force Office of Scientific Research(AFOSR-FA9550-15-1-0305) ; 21373266) ; 21373266)
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/11458]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA 2.Northwest Univ, Coll Chem & Mat Sci, Xian 710069, Peoples R China 3.Chinese Acad Sci, Key Lab Magnet Resonance Biol Syst, State Key Lab Magnet Resonance & Atom & Mol Phys, Natl Ctr Magnet Resonance Wuhan,Wuhan Inst Phys &, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Yang, Minghui,Guo, Hua,Li, Anyang,et al. Competition between the H-and D-atom transfer channels in the H2O+ + HD reaction: reduceddimensional quantum and quasi-classical studies[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(26):17396-17403.
APA	Yang, Minghui,Guo, Hua,Li, Anyang,&Song, Hongwei.(2017).Competition between the H-and D-atom transfer channels in the H2O+ + HD reaction: reduceddimensional quantum and quasi-classical studies.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(26),17396-17403.
MLA	Yang, Minghui,et al."Competition between the H-and D-atom transfer channels in the H2O+ + HD reaction: reduceddimensional quantum and quasi-classical studies".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.26(2017):17396-17403.