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题名: Quantum dynamics study of H plus DBr and D plus HBr reaction
作者: 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
发表日期: 2014-09-01
DOI: 10.1007/s00894-014-2367-5
卷: 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
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.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  CHEMICAL-REACTIONS ;  H+HBR REACTION ;  PRODUCTS ;  HYDROGEN
语种: 英语
WOS记录号: WOS:000341865300002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145757
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.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

Recommended Citation:
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).
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