A six-dimensional wave packet study of the vibrational overtone induced decomposition of hydrogen peroxide
文献类型：期刊论文
| 作者 | Wang, Chunrui1,2; Zhang, Dong H.1,2; Skodje, Rex T.3 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2012-04-28 |
| 卷号 | 136期号:16页码:1643141 |
| 关键词 | ab initio calculations angular momentum dissociation excited states hydrogen compounds potential energy surfaces reaction rate constants rotational states vibrational states |
| ISSN号 | 0021-6906 |
| 产权排序 | 1,1 |
| 通讯作者 | 张东辉 |
| 英文摘要 | a converged quantum wave packet study is presented for the unimolecular reaction hooh -> oh+oh induced by the fifth oh-overtone excitation employing an ab initio potential energy surface. all six internal vibrational degrees of freedom are explicitly represented in this simulation for total angular momentum zero. it is found that the decay of the survival probability and of the autocorrelation function is non-exponential and that the long time dynamics is likely due to the superposition of a number of resonance states. the simulated overtone spectrum and rotational product distribution is in good agreement with experimental measurements. it is concluded that: (1) the reaction dynamics is non-statistical on a 30 ps timescale, (2) the observed line width is roughly a factor of 1.7 larger than implied by the reactive lifetimes suggesting that a significant portion of the linewidth is due to intramolecular vibrational energy relaxation, and (3) the quantum reaction rate is suppressed by about a factor of two relative to its classical counterpart. (c) 2012 american institute of physics. [http://dx.doi.org/10.1063/1.4705755] |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | potential-energy surface ; diatom-diatom reactions ; state-to-state ; unimolecular reactions ; spectral quantization ; induced dissociation ; transition-state ; h-2+oh reaction ; near-threshold ; dynamics |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000303602200028 |
| 公开日期 | 2013-10-11 |
| 源URL | [http://159.226.238.44/handle/321008/118031]  |
| 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.Dalian Inst Chem Phys, Key State Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China 3.Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA |
| 推荐引用方式 GB/T 7714 | Wang, Chunrui,Zhang, Dong H.,Skodje, Rex T.. A six-dimensional wave packet study of the vibrational overtone induced decomposition of hydrogen peroxide[J]. journal of chemical physics,2012,136(16):1643141. |
| APA | Wang, Chunrui,Zhang, Dong H.,&Skodje, Rex T..(2012).A six-dimensional wave packet study of the vibrational overtone induced decomposition of hydrogen peroxide.journal of chemical physics,136(16),1643141. |
| MLA | Wang, Chunrui,et al."A six-dimensional wave packet study of the vibrational overtone induced decomposition of hydrogen peroxide".journal of chemical physics 136.16(2012):1643141. |
入库方式： OAI收割
来源：大连化学物理研究所
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