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题名: State-to-state quantum dynamics of the O(P-3)+OH((2)Pi)-> H(S-2)+O-2((3)Sigma(-)(g)) reaction
作者: Ma, Jianyi1;  Lin, Shi Ying1;  Guo, Hua1;  Sun, Zhigang2, 3;  Zhang, Dong H.2, 3;  Xie, Daiqian4
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2010-08-07
DOI: 10.1063/1.3455431
卷: 133, 期:5
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The authors report a detailed quantum mechanical study of the state-to-state dynamics of the O +OH(nu(i)=0, j(i)=0)-> H+O-2(nu(f), j(f)) reaction on an accurate HO2(X(2)A '') potential energy surface. The scattering dynamics was treated using a reactant coordinate based Chebyshev real wavepacket method with full Coriolis coupling. A total of 84 partial waves were calculated in order to achieve convergence up to the collision energy of 0.17 eV. The differential cross section is near forward-backward symmetric, consistent with the complex-forming mechanism. The O-2 product was found to have a monotonically decaying vibrational distribution and highly excited and inverted rotational distributions, also consistent with the formation of the HO2 intermediate. These quantum mechanical results were compared with those obtained in earlier quasiclassical trajectory and statistical studies and it is shown that the statistical theory gives a reasonably good description of the product state distributions despite its inability to predict the total reaction cross section. (C) 2010 American Institute of Physics. [doi:10.1063/1.3455431]
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  ANGULAR-MOMENTUM J-GREATER-THAN-0 ;  CLASSICAL TRAJECTORY CALCULATIONS ;  LIPPMANN-SCHWINGER EQUATIONS ;  MECHANICAL RATE CONSTANTS ;  THERMAL RATE COEFFICIENT ;  INTEGRAL CROSS-SECTIONS ;  HO+O-DOUBLE-LEFT-RIGHT-ARROW-HO2-DOUBLE-LEFT-RIGHT-ARROW-H+O-2 REACTION ;  INSERTION REACTIONS ;  COMBUSTION REACTION
语种: 英语
WOS记录号: WOS:000281215000009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141632
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.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
4.Nanjing Univ, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Sch Chem & Chem Engn, Nanjing 210093, Peoples R China

Recommended Citation:
Ma, Jianyi,Lin, Shi Ying,Guo, Hua,et al. State-to-state quantum dynamics of the O(P-3)+OH((2)Pi)-> H(S-2)+O-2((3)Sigma(-)(g)) reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2010,133(5).
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