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题名: Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction
作者: Zhang, Weiqing1;  Zhou, Yong1;  Wu, Guorong1;  Lu, Yunpeng2;  Pan, Huilin1;  Fu, Bina1;  Shuai, Quan1;  Liu, Lan1;  Liu, Shu1;  Zhang, Liling2;  Jiang, Bo1;  Dai, Dongxu1;  Lee, Soo-Ying2;  Xie, Zeng3;  Braams, Bastiaan J.4;  Bowman, Joel M.5, 6;  Collins, Michael A.7;  Zhang, Dong H.1;  Yang, Xueming1
关键词: chemical reaction dynamics ;  cross section ;  potential energy surface ;  quantum scattering ;  crossed molecular beam equipment
刊名: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
发表日期: 2010-07-20
DOI: 10.1073/pnas.1006910107
卷: 107, 期:29, 页:12782-12785
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: Crossed molecular beam experiments and accurate quantum scattering calculations have been carried out for the polyatomic H + CD4 -> HD + CD3 reaction. Unprecedented agreement has been achieved between theory and experiments on the energy dependence of the integral cross section in a wide collision energy region that first rises and then falls considerably as the collision energy increases far over the reaction barrier for this simple hydrogen abstraction reaction. Detailed theoretical analysis shows that at collision energies far above the barrier the incoming H-atom moves so quickly that the heavier D-atom on CD4 cannot concertedly follow it to form the HD product, resulting in the decline of reactivity with the increase of collision energy. We propose that this is also the very mechanism, operating in many abstraction reactions, which causes the differential cross section in the backward direction to decrease substantially or even vanish at collision energies far above the barrier height.
关键词[WOS]: ABSTRACTION REACTION DYNAMICS ;  TO-STATE DYNAMICS ;  1ST-PRINCIPLES THEORY ;  CHEMICAL-REACTIONS ;  SIMPLEST REACTION ;  RATE CONSTANTS ;  CARBON-ATOM ;  QUANTUM ;  EXCITATION ;  KINETICS
语种: 英语
WOS记录号: WOS:000280144500016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141699
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.Nanyang Technol Univ, Sch Phys & Math Sci, Singapore 637616, Singapore
3.Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA
4.IAEA, Div Phys & Chem Sci, A-1400 Vienna, Austria
5.Emory Univ, Dept Chem, Atlanta, GA 30322 USA
6.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
7.Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia

Recommended Citation:
Zhang, Weiqing,Zhou, Yong,Wu, Guorong,et al. Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,2010,107(29):12782-12785.
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