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题名: Probing the resonance potential in the F atom reaction with hydrogen deuteride with spectroscopic accuracy
作者: Ren, Zefeng1;  Che, Li1;  Qiu, Minghui2;  Wang, Xingan1;  Dong, Wenrui1;  Dai, Dongxu1;  Wang, Xiuyan1;  Yang, Xueming1;  Sun, Zhigang1, 3;  Fu, Bina1;  Lee, Soo-Y.3;  Xu, Xin4;  Zhang, Dong H.1
通讯作者: 杨学明 ;  张东辉
关键词: crossed molecular beams scattering ;  potential energy surfaces ;  reaction dynamics ;  reaction resonances
刊名: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
发表日期: 2008-09-02
DOI: 10.1073/pnas.0709974105
卷: 105, 期:35, 页:12662-12666
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1102
产权排名: 1;1
WOS标题词: Science & Technology
类目[WOS]: Multidisciplinary Sciences
研究领域[WOS]: Science & Technology - Other Topics
英文摘要: Reaction resonances are transiently trapped quantum states along the reaction coordinate in the transition state region of a chemical reaction that could have profound effects on the dynamics of the reaction. Obtaining an accurate reaction potential that holds these reaction resonance states and eventually modeling quantitatively the reaction resonance dynamics is still a great challenge. Up to now, the only viable way to obtain a resonance potential is through high-level ab initio calculations. Through highly accurate crossed-beam reactive scattering studies on isotope-substituted reactions, the accuracy of the resonance potential could be rigorously tested. Here we report a combined experimental and theoretical study on the resonance-mediated F + HD -> HF + D reaction at the full quantum state resolved level, to probe the resonance potential in this benchmark system. The experimental result shows that isotope substitution has a dramatic effect on the resonance picture of this important system. Theoretical analyses suggest that the full-dimensional FH(2) ground potential surface, which was believed to be accurate in describing the resonance picture of the F + H(2) reaction, is found to be insufficiently accurate in predicting quantitatively the resonance picture for the F + HD -> HF + D reaction. We constructed a global potential energy surface by using the CCSD(T) method that could predict the correct resonance peak positions as well as the dynamics for both F + H(2) -> HF + H and F + HD -> HF + D, providing an accurate resonance potential for this benchmark system with spectroscopic accuracy.
关键词[WOS]: DIFFERENTIAL CROSS-SECTIONS ;  CHEMICAL-REACTION ;  ENERGY SURFACE ;  F+H-2 REACTION ;  SEMICLASSICAL REACTION ;  REACTION DYNAMICS ;  TRANSITION-STATE ;  EXACT QUANTUM ;  SCATTERING ;  PROBABILITIES
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000259343000010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/100201
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.Dalian Jiaotong Univ, Dept Phys, Dalian 116028, Liaoning, Peoples R China
3.Nanyang Technol Univ, Sch Phys & Math Sci, Singapore 637616, Singapore
4.Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China

Recommended Citation:
Ren, Zefeng,Che, Li,Qiu, Minghui,et al. Probing the resonance potential in the F atom reaction with hydrogen deuteride with spectroscopic accuracy[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,2008,105(35):12662-12666.
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