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题名: Breakdown of the Born-Oppenheimer approximation in the F+o-D-2 -> DF+D reaction
作者: Che, Li;  Ren, Zefeng;  Wang, Xingan;  Dong, Wenrui;  Dai, Dongxu;  Wang, Xiuyan;  Zhang, Dong H.;  Yang, Xueming;  Sheng, Liusi;  Li, Guoliang;  Werner, Hans-Joachim;  Lique, Franois;  Alexander, Millard H.
刊名: SCIENCE
发表日期: 2007-08-24
DOI: 10.1126/science.1144984
卷: 317, 期:5841, 页:1061-1064
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: The reaction of F with H-2 and its isotopomers is the paradigm for an exothermic triatomic abstraction reaction. In a crossed-beam scattering experiment, we determined relative integral and differential cross sections for reaction of the ground F(P-2(3/2)) and excited F*(P-2(1/2)) spin-orbit states with D-2 for collision energies of 0.25 to 1.2 kilocalorie/mole. At the lowest collision energy, F* is similar to 1.6 times more reactive than F, although reaction of F* is forbidden within the Born-Oppenheimer (BO) approximation. As the collision energy increases, the BO-allowed reaction rapidly dominates. We found excellent agreement between multistate, quantum reactive scattering calculations and both the measured energy dependence of the F*/F reactivity ratio and the differential cross sections. This agreement confirms the fundamental understanding of the factors controlling electronic nonadiabaticity in abstraction reactions.
关键词[WOS]: MOLECULAR-BEAM ;  SPIN-ORBIT ;  CHEMICAL-REACTION ;  REACTION DYNAMICS ;  CROSS-SECTIONS ;  STATE ;  RESONANCES ;  COLLISION ;  ATOM ;  DISTRIBUTIONS
语种: 英语
WOS记录号: WOS:000248946700038
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140609
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.Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China
3.Univ Stuttgart, Inst Theoret Chem, D-75069 Stuttgart, Germany
4.Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA
5.Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA

Recommended Citation:
Che, Li,Ren, Zefeng,Wang, Xingan,et al. Breakdown of the Born-Oppenheimer approximation in the F+o-D-2 -> DF+D reaction[J]. SCIENCE,2007,317(5841):1061-1064.
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