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Quantum state-to-state dynamics for the quenching process of Br(P-2(1/2)) + H-2(v(i)=0, 1, j(i)=0)
Xie, Changjian1; Jiang, Bin1; Xie, Daiqian1; Sun, Zhigang2,3
刊名JOURNAL OF CHEMICAL PHYSICS
2012-03-21
DOI10.1063/1.3694012
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
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
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]
语种英语
WOS记录号WOS:000302214200029
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143145
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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).
APA Xie, Changjian,Jiang, Bin,Xie, Daiqian,&Sun, Zhigang.(2012).Quantum state-to-state dynamics for the quenching process of Br(P-2(1/2)) + H-2(v(i)=0, 1, j(i)=0).JOURNAL OF CHEMICAL PHYSICS,136(11).
MLA Xie, Changjian,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)".JOURNAL OF CHEMICAL PHYSICS 136.11(2012).
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