Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface
文献类型：期刊论文
| 作者 | Liu, Yang2; Bai, Mengna2; Song, Hongwei1; Xie, Daiqian3; Li, Jun2 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2019-06-21 |
| 卷号 | 21期号:23页码:12667-12675 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c9cp01553a |
| 英文摘要 | The reaction OH + HO2 -> H2O + O-2 is of great significance in interstellar media, the atmosphere, and combustion. In addition, it presents a prototypical reaction between two non-atom radical species. However, the temperature dependence of its rate coefficients has been debated for several decades. In this work, the rate coefficients are revisited by the quasi-classical trajectory (QCT) approach. To this end, a globally accurate full-dimensional potential energy surface of the ground triplet state for the title reaction is constructed using the permutation invariant polynomial-neural network (PIP-NN) method based on 108 000 points calculated at the level of CCSD(T)-F12a/AVTZ, in which particular attention is paid to the initial guess in the preceding Hartree-Fock procedure to obtain reliable ab initio energies. The QCT rate coefficients are compared to available experimental and theoretical results. It has been found that not only the trend, but also the magnitude, i.e. the large negative temperature dependence at low temperatures, and slightly positive temperature dependence at high temperatures, are consistent with some experiments. |
| WOS关键词 | ACTIVE THERMOCHEMICAL TABLES ; RATE-CONSTANT ; AB-INITIO ; SHOCK-WAVE ; TEMPERATURE-DEPENDENCE ; HYDROGEN ABSTRACTIONS ; VIBRATIONAL-SPECTRUM ; WATER-VAPOR ; RECOMBINATION ; HO2->H2O |
| 资助项目 | National Natural Science Foundation of China[21590802] ; National Natural Science Foundation of China[21733006] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000478994100059 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/14827]  |
| 专题 | 中国科学院武汉物理与数学研究所 |
| 通讯作者 | Song, Hongwei; Xie, Daiqian; Li, Jun |
| 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.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 401331, Peoples R China 3.Nanjing Univ, Inst Theoret & Computat Chem, Sch Chem & Chem Engn, Key Lab Mesoscop Chem, Nanjing 210093, Jiangsu, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Yang,Bai, Mengna,Song, Hongwei,et al. Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(23):12667-12675. |
| APA | Liu, Yang,Bai, Mengna,Song, Hongwei,Xie, Daiqian,&Li, Jun.(2019).Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(23),12667-12675. |
| MLA | Liu, Yang,et al."Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.23(2019):12667-12675. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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