Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH plus CO system at low temperature
文献类型：期刊论文
| 作者 | Meng, Qingyong1; Chen, Jun2,3 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2019-01-28 |
| 卷号 | 150期号:4页码:6 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.5065657 |
| 通讯作者 | Meng, Qingyong(qingyong.meng@nwpu.edu.cn) |
| 英文摘要 | Based on the recently constructed neural-network potential energy surface [Chen et al., J. Chem. Phys. 138, 221104 (2013)], ringpolymer molecular dynamics (RPMD) calculations are performed to compute rate coefficients of the barrierless OH + CO system at T <= 500 K. To recover the barrierless feature, a Lindemann-Hinshelwood-type mechanism and hence a reduced rate coefficient are used to approximate the overall rate coefficient. An agreement between RPMD and experimental rate coefficients can be found. These RPMD results reproduce correctly the temperature-independence of the overall rate coefficient. Finally, potential sources of errors in the present RPMD calculations are discussed. Published under license by AIP Publishing. |
| WOS关键词 | CHEMICAL-REACTION RATES ; RATE CONSTANTS ; MECHANICS ; KINETICS ; ENERGY ; STATES |
| 资助项目 | National Natural Science Foundation of China[21503214] ; National Natural Science Foundation of China[21773186] ; Fundamental Research Funds for the Central Universities[3102017OQD035] ; Fundamental Research Funds for the Central Universities[3102017JC01001] ; Hundred-Talent Program of Shaanxi ; China Postdoctoral Science Foundation[2016M600500] ; National Postdoctoral Program for Innovative Talents |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000457414600057 |
| 出版者 | AMER INST PHYSICS |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Hundred-Talent Program of Shaanxi ; Hundred-Talent Program of Shaanxi ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Hundred-Talent Program of Shaanxi ; Hundred-Talent Program of Shaanxi ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Hundred-Talent Program of Shaanxi ; Hundred-Talent Program of Shaanxi ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Hundred-Talent Program of Shaanxi ; Hundred-Talent Program of Shaanxi ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166144]  |
| 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 |
| 通讯作者 | Meng, Qingyong |
| 作者单位 | 1.Northwestern Polytech Univ, Dept Appl Chem, Youyi West Rd 127, Xian 710072, Shaanxi, Peoples R China 2.Xiamen Univ, Coll Chem & Chem Engn, iChEM, Siming South Rd 422, Xiamen 361005, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Meng, Qingyong,Chen, Jun. Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH plus CO system at low temperature[J]. JOURNAL OF CHEMICAL PHYSICS,2019,150(4):6. |
| APA | Meng, Qingyong,&Chen, Jun.(2019).Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH plus CO system at low temperature.JOURNAL OF CHEMICAL PHYSICS,150(4),6. |
| MLA | Meng, Qingyong,et al."Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH plus CO system at low temperature".JOURNAL OF CHEMICAL PHYSICS 150.4(2019):6. |
入库方式： OAI收割
来源：大连化学物理研究所
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