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题名: Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD+OH -> H2O+D
作者: Xiao, Chunlei1;  Xu, Xin1;  Liu, Shu1;  Wang, Tao1;  Dong, Wenrui1;  Yang, Tiangang1, 3;  Sun, Zhigang1;  Dai, Dongxu1;  Xu, Xin2;  Zhang, Dong H.1;  Yang, Xueming1
刊名: SCIENCE
发表日期: 2011-07-22
DOI: 10.1126/science.1205770
卷: 333, 期:6041, 页:440-442
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Multidisciplinary Sciences
研究领域[WOS]: Science & Technology - Other Topics
英文摘要: Quantum dynamical theories have progressed to the stage in which state-to-state differential cross sections can now be routinely computed with high accuracy for three-atom systems since the first such calculation was carried out more than 30 years ago for the H + H-2 system. For reactions beyond three atoms, however, highly accurate quantum dynamical calculations of differential cross sections have not been feasible. We have recently developed a quantum wave packet method to compute full-dimensional differential cross sections for four-atom reactions. Here, we report benchmark calculations carried out for the prototypical HD + OH -> H2O + D reaction on an accurate potential energy surface that yield differential cross sections in excellent agreement with those from a high-resolution, crossed-molecular beam experiment.
关键词[WOS]: HYDROGEN-EXCHANGE REACTION ;  CHEMICAL-REACTIONS ;  SCATTERING CALCULATIONS ;  QUANTUM SCATTERING ;  REACTION DYNAMICS ;  6 DIMENSIONS ;  CHEMISTRY ;  RESONANCES
语种: 英语
WOS记录号: WOS:000292959600041
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142711
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China
3.Dalian Univ Technol, Sch Phys & Optoelect Engn, Dalian 116024, Liaoning, Peoples R China

Recommended Citation:
Xiao, Chunlei,Xu, Xin,Liu, Shu,et al. Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD+OH -> H2O+D[J]. SCIENCE,2011,333(6041):440-442.
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