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Quantum dynamics study of H plus DBr and D plus HBr reaction
Zhang, Ai Jie1; Jia, JianFeng1; Wu, Hai Shun1; He, Guo Zhong2
关键词Nonadiabatic Effect Potential Energy Surface Time-dependent Wave-packet
刊名JOURNAL OF MOLECULAR MODELING
2014-09-01
DOI10.1007/s00894-014-2367-5
20期:9
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
类目[WOS]Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
研究领域[WOS]Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
关键词[WOS]POTENTIAL-ENERGY SURFACES ; CHEMICAL-REACTIONS ; H+HBR REACTION ; PRODUCTS ; HYDROGEN
英文摘要Time-dependent quantum wave packet calculations have been performed for the H + DBr and D + HBr reaction using the recent diabatic potential energy surfaces. Reaction probabilities, integral cross sections, and rate constants are obtained. The results show that the isotopic effects have an influence on the nonadiabatic effect which is generally inversely proportional to the atom mass. The calculated rate constants are in good overall agreement with experimental values, indicating that the ab initio surfaces are accurate to describe the isotopic effects.
语种英语
WOS记录号WOS:000341865300002
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145757
专题中国科学院大连化学物理研究所
作者单位1.Shanxi Normal Univ, Sch Chem & Mat Sci, Magnet Informat Mat Minist Educ, Key Lab Magnet Mol, Linfen 041004, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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GB/T 7714
Zhang, Ai Jie,Jia, JianFeng,Wu, Hai Shun,et al. Quantum dynamics study of H plus DBr and D plus HBr reaction[J]. JOURNAL OF MOLECULAR MODELING,2014,20(9).
APA Zhang, Ai Jie,Jia, JianFeng,Wu, Hai Shun,&He, Guo Zhong.(2014).Quantum dynamics study of H plus DBr and D plus HBr reaction.JOURNAL OF MOLECULAR MODELING,20(9).
MLA Zhang, Ai Jie,et al."Quantum dynamics study of H plus DBr and D plus HBr reaction".JOURNAL OF MOLECULAR MODELING 20.9(2014).
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