Mode specific dynamics in bond selective reaction O '(P-3) + HOD -> O ' H plus OD/O ' D plus OH
文献类型：期刊论文
| 作者 | Zheng, Rui1,2; Zhu, Yongfa1,3; Song, Hongwei1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2018-08-07 |
| 卷号 | 149期号:5 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.5037492 |
| 文献子类 | Article |
| 英文摘要 | Taking advantage of bond selectivity and mode specificity has long been realized to control the outcome of chemical reactions. The mode-specific dynamics in the bond selective abstraction reaction O'(P-3) + HOD are investigated using a full-dimensional time-dependent quantum wave packet method. Integral cross sections and product branching ratios from several low-lying vibrational states of the reactant HOD are calculated on an accurate global potential energy surface describing the lowest triplet state of the HOOH system. Both the H-abstraction reaction and the D-abstraction reaction prefer the vibrational energy to the translational energy, satisfying the prediction of Polanyi rules for a late-barrier reaction. The observed strong bond selectivity can be rationalized by the sudden vector projection model as well. The bias to the D-abstraction channel for the reaction O'(P-3) + HOD from the reactant ground state can be partially attributed to the different mass combination in comparison to the H + HOD reaction, in which the H-abstraction channel is more favored. Published by AIP Publishing. |
| WOS关键词 | CONTROLLING BIMOLECULAR REACTIONS ; CENTRIFUGAL SUDDEN APPROXIMATION ; POTENTIAL-ENERGY SURFACES ; VIBRATIONAL-STATE CONTROL ; FULL-DIMENSIONAL QUANTUM ; INTEGRAL CROSS-SECTIONS ; HYDROGEN-ATOMS ; TRANSITION-STATE ; CHLORINE ATOMS ; H+HOD REACTION |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000441008800013 |
| 出版者 | AMER INST PHYSICS |
| 资助机构 | National Natural Science Foundation of China(21603266 ; National Natural Science Foundation of China(21603266 ; 11304095) ; 11304095) ; National Natural Science Foundation of China(21603266 ; National Natural Science Foundation of China(21603266 ; 11304095) ; 11304095) ; National Natural Science Foundation of China(21603266 ; National Natural Science Foundation of China(21603266 ; 11304095) ; 11304095) ; National Natural Science Foundation of China(21603266 ; National Natural Science Foundation of China(21603266 ; 11304095) ; 11304095) |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/13024]  |
| 专题 | 中国科学院武汉物理与数学研究所 |
| 通讯作者 | Song, Hongwei |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China 2.North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450011, Henan, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zheng, Rui,Zhu, Yongfa,Song, Hongwei. Mode specific dynamics in bond selective reaction O '(P-3) + HOD -> O ' H plus OD/O ' D plus OH[J]. JOURNAL OF CHEMICAL PHYSICS,2018,149(5). |
| APA | Zheng, Rui,Zhu, Yongfa,&Song, Hongwei.(2018).Mode specific dynamics in bond selective reaction O '(P-3) + HOD -> O ' H plus OD/O ' D plus OH.JOURNAL OF CHEMICAL PHYSICS,149(5). |
| MLA | Zheng, Rui,et al."Mode specific dynamics in bond selective reaction O '(P-3) + HOD -> O ' H plus OD/O ' D plus OH".JOURNAL OF CHEMICAL PHYSICS 149.5(2018). |
入库方式： OAI收割
来源：武汉物理与数学研究所
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