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题名: The extent of non-Born-Oppenheimer coupling in the reaction of Cl(P-2) with para-H-2
作者: Wang, Xingan1;  Dong, Wenrui1;  Xiao, Chunlei1;  Che, Li1;  Ren, Zefeng1;  Dai, Dongxu1;  Wang, Xiuyan1;  Casavecchia, Piergiorgio1;  Yang, Xueming1;  Jiang, Bin2;  Xie, Daiqian2;  Sun, Zhigang1, 3;  Lee, Soo-Y.3;  Zhang, Dong H.1;  Werner, Hans-Joachim4;  Alexander, Millard H.5, 6
刊名: SCIENCE
发表日期: 2008-10-24
DOI: 10.1126/science.1163195
卷: 322, 期:5901, 页:573-576
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: Elementary triatomic reactions offer a compelling test of our understanding of the extent of electron-nuclear coupling in chemical reactions, which is neglected in the widely applied Born-Oppenheimer (BO) approximation. The BO approximation predicts that in reactions between chlorine (Cl) atoms and molecular hydrogen, the excited spin-orbit state (Cl*) should not participate to a notable extent. We report molecular beam experiments, based on hydrogen-atom Rydberg tagging detection, that reveal only a minor role of Cl*. These results are in excellent agreement with fully quantum-reactive scattering calculations based on two sets of ab initio potential energy surfaces. This study resolves a previous disagreement between theory and experiment and confirms our ability to simulate accurately chemical reactions on multiple potential energy surfaces.
关键词[WOS]: DIFFERENTIAL CROSS-SECTIONS ;  HYDROGEN-EXCHANGE REACTION ;  SPIN-ORBIT ;  REACTION DYNAMICS ;  F+H-2 REACTION ;  STATE ;  APPROXIMATION ;  SURFACE ;  SYSTEM ;  ATOM
语种: 英语
WOS记录号: WOS:000260299100039
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141105
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, Peoples R China
2.Nanjing Univ, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Minist Educ,Sch Chem & Chem Engn, Nanjing 210093, Peoples R China
3.Nanyang Technol Univ, Sch Phys & Math Sci, Singapore 637371, Singapore
4.Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
5.Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA
6.Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA

Recommended Citation:
Wang, Xingan,Dong, Wenrui,Xiao, Chunlei,et al. The extent of non-Born-Oppenheimer coupling in the reaction of Cl(P-2) with para-H-2[J]. SCIENCE,2008,322(5901):573-576.
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