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State-to-State Dynamics of H + O-2 Reaction, Evidence for Nonstatistical Behavior
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
2008-11-12
DOI10.1021/ja8068616
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
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
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.
语种英语
WOS记录号WOS:000260682300030
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140923
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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-+.
APA Sun, Zhigang.,Zhang, Dong H..,Xu, Chuanxiu.,Zhou, Shulan.,Xie, Daiqian.,...&Guo, Hua.(2008).State-to-State Dynamics of H + O-2 Reaction, Evidence for Nonstatistical Behavior.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,130(45),14962-+.
MLA Sun, Zhigang,et al."State-to-State Dynamics of H + O-2 Reaction, Evidence for Nonstatistical Behavior".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 130.45(2008):14962-+.
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