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题名: Quantum state-to-state dynamics for the quenching process of Br(P-2(1/2)) + H-2(v(i)=0, 1, j(i)=0)
作者: Xie, Changjian1;  Jiang, Bin1;  Xie, Daiqian1;  Sun, Zhigang2, 3
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-03-21
DOI: 10.1063/1.3694012
卷: 136, 期:11
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: Quantum state-to-state dynamics for the quenching process Br(P-2(1/2)) + H-2(v(i) = 0, 1, j(i) = 0) -> Br(P-2(3/2)) + H-2(v(f), j(f)) has been studied based on two-state model on the recent coupled potential energy surfaces. It was found that the quenching probabilities have some oscillatory structures due to the interference of reflected flux in the Br(P-2(1/2)) + H-2 and Br(P-2(3/2)) + H-2 channels by repulsive potential in the near-resonant electronic-to-vibrational energy transfer process. The final vibrational state resolved integral cross sections were found to be dominated by the quenching process Br(P-2(1/2)) + H-2(nu) -> Br(P-2(3/2)) + H-2(nu+1) and the nonadiabatic reaction probabilities for Br(P-2(1/2)) + H-2(nu = 0, 1, j(i) = 0) are quite small, which are consistent with previous theoretical and experimental results. Our calculated total quenching rate constant for Br(P-2(1/2)) + H-2(nu(i) = 0, j(i) = 0) at room temperature is in good agreement with the available experimental data. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3694012]
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  ATOM-DIATOM COLLISIONS ;  ELECTRONICALLY NONADIABATIC REACTION ;  DEPENDENT WAVE-PACKET ;  SPIN-ORBIT REACTIVITY ;  SCATTERING CALCULATIONS ;  CLASSICAL-MODELS ;  H+HX COLLISIONS ;  BR+H-2 REACTION ;  H-2
语种: 英语
WOS记录号: WOS:000302214200029
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143145
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.Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem, Inst Theoret & Computat Chem, Nanjing 210093, Jiangsu, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Xie, Changjian,Jiang, Bin,Xie, Daiqian,et al. Quantum state-to-state dynamics for the quenching process of Br(P-2(1/2)) + H-2(v(i)=0, 1, j(i)=0)[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(11).
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