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 |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000457414600057 |
| 出版者 | AMER INST PHYSICS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2372838 |
| 专题 | 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. |
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来源：大连化学物理研究所
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