Quantum scattering calculation of the O(D-1) plus HBr reaction
文献类型：期刊论文
| 作者 | Tang, BY; Tang, QK; Chen, MD; Han, KL; Zhang, JZH |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2004-05-08 |
| 卷号 | 120期号:18页码:8537-8543 |
| 英文摘要 | three-dimensional time-dependent quantum wave packet calculation for the o(d-1) + hbr reaction has been carried out using an accurate ab initio global potential energy surface [k. a. peterson, j. chem. phys. 113, 4598 (2000)]. the calculations show that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. the energy dependence of the reaction cross section is computed, which manifests still resonance structures, and is a decreasing function of the translational energy. the thermal rate constants are also computed, which are nearly independent on the temperature. the calculation results are discussed and compared to similar reaction with deep well. (c) 2004 american institute of physics. |
| 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] | absorption cross-sections ; dependent wave-packet ; ab-initio ; potential-energy ; mechanical calculation ; bromine chemistry ; rate constants ; nu(1) band ; hobr ; spectrum |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000221298500025 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139357]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr 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 4.NYU, Dept Chem, New York, NY 10003 USA |
| 推荐引用方式 GB/T 7714 | Tang, BY,Tang, QK,Chen, MD,et al. Quantum scattering calculation of the O(D-1) plus HBr reaction[J]. journal of chemical physics,2004,120(18):8537-8543. |
| APA | Tang, BY,Tang, QK,Chen, MD,Han, KL,&Zhang, JZH.(2004).Quantum scattering calculation of the O(D-1) plus HBr reaction.journal of chemical physics,120(18),8537-8543. |
| MLA | Tang, BY,et al."Quantum scattering calculation of the O(D-1) plus HBr reaction".journal of chemical physics 120.18(2004):8537-8543. |
入库方式： OAI收割
来源：大连化学物理研究所
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