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题名: State-to-State Dynamics of H + O-2 Reaction, Evidence for Nonstatistical Behavior
作者: Sun, Zhigang1, 2, 3;  Zhang, Dong H.1, 2;  Xu, Chuanxiu4;  Zhou, Shulan5;  Xie, Daiqian3, 5;  Lendvay, Gyoergy6;  Lee, Soo-Y.3;  Lin, Ying7;  Guo, Hua7
刊名: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
发表日期: 2008-11-12
DOI: 10.1021/ja8068616
卷: 130, 期:45, 页:14962-+
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Converged differential and integral cross sections are reported for the H + O-2 -> OH + O reaction on an I improved potential energy surface of HO2(X(2)A '') using a dynamically exact quantum wave packet method and Gaussian weighted quasi-classical trajectory method. The complex-forming mechanism is confirmed by strong forward and backward scattering peaks and by highly inverted OH rotational state distributions. Both the quantum and classical results provide strong evidence for nonstatistical behavior in this important reaction.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  ANGULAR-MOMENTUM J-GREATER-THAN-0 ;  QUANTUM-MECHANICAL CALCULATIONS ;  INTEGRAL CROSS-SECTIONS ;  DEPENDENT WAVE-PACKET ;  H+O-2 REACTION ;  TRAJECTORY CALCULATIONS ;  REACTIVE SCATTERING ;  COMBUSTION REACTION ;  CHEMICAL-KINETICS
语种: 英语
WOS记录号: WOS:000260682300030
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140923
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, Ctr Theoret & Computat Chem, Dalian, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
3.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore, Singapore
4.Southeast Univ, Coll Chem & Chem Engn, Ordered Matter Sci Res Ctr, Nanjing, Peoples R China
5.Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem MOE, Nanjing 210008, Peoples R China
6.Hungarian Acad Sci, Inst Chem, Chem Res Ctr, Budapest, Hungary
7.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

Recommended Citation:
Sun, Zhigang,Zhang, Dong H.,Xu, Chuanxiu,et al. State-to-State Dynamics of H + O-2 Reaction, Evidence for Nonstatistical Behavior[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2008,130(45):14962-+.
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