Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O -> H2O + OH
文献类型：期刊论文
| 作者 | Zhu, Yongfa2,3; Lu, Yunpeng1; Song, Hongwei2 |
| 刊名 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 出版日期 | 2019-09-01 |
| 卷号 | 138期号:9页码:7 |
| 关键词 | Hydrogen-transfer reaction Kinetic isotope effects Quantum tunneling effect Transition state theory Quasi-classical trajectory |
| ISSN号 | 1432-881X |
| DOI | 10.1007/s00214-019-2495-1 |
| 英文摘要 | Hydrogen-transfer reactions take place in a wide range of chemically active environments. In this work, thermal rate coefficients of the prototypical hydrogen-transfer reaction HO + H2O -> H2O + OH and its various isotopologues are computed using both tunneling-corrected transition state and quasi-classical trajectory methods on a recently developed global potential energy surface. On the one hand, the calculated rate coefficients and kinetic isotope effects agree well with available experimental results, indicating the high fidelity of the potential energy surface. On the other hand, the observed normal primary and inverse secondary kinetic isotope effects appear to be prevalent in hydrogen abstraction reactions, which are rationalized by the change of classical and adiabatic minimum energy paths. In addition, there exists strong non-Arrhenius behavior at low temperatures due to the significant quantum tunneling effect. |
| WOS关键词 | POTENTIAL-ENERGY SURFACES ; TRANSITION-STATE THEORY ; REACTION-PATH ; GAS-PHASE ; RATE CONSTANTS ; DYNAMICS ; OH ; MECHANISMS ; HYDRATION ; H2O |
| 资助项目 | National Natural Science Foundation of China[21603266] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000483619100001 |
| 出版者 | SPRINGER |
| 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/112942/14887]  |
| 专题 | 中国科学院武汉物理与数学研究所 |
| 通讯作者 | Lu, Yunpeng; Song, Hongwei |
| 作者单位 | 1.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, Yongfa,Lu, Yunpeng,Song, Hongwei. Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O -> H2O + OH[J]. THEORETICAL CHEMISTRY ACCOUNTS,2019,138(9):7. |
| APA | Zhu, Yongfa,Lu, Yunpeng,&Song, Hongwei.(2019).Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O -> H2O + OH.THEORETICAL CHEMISTRY ACCOUNTS,138(9),7. |
| MLA | Zhu, Yongfa,et al."Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O -> H2O + OH".THEORETICAL CHEMISTRY ACCOUNTS 138.9(2019):7. |
入库方式： OAI收割
来源：武汉物理与数学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。