Ring-polymer molecular dynamics with coarse-grained treatment of the rate coefficients of chlorine atom reactions with methane, ethane, and propane
文献类型：期刊论文
| 作者 | Meng, Qingyong1,2 |
| 刊名 | Journal of physical chemistry a
 |
| 出版日期 | 2018-10-25 |
| 卷号 | 122期号:42页码:8320-8325 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.8b08052 |
| 通讯作者 | Meng, qingyong(qingyong.meng@nwpu.edu.cn) |
| 英文摘要 | To compute the rate coefficients of the hydrogen abstraction of chlorine plus methane (me), ethane (et), and propane (pr), extensive ring-polymer molecular dynamics (rpmd) calculations are performed in conjunction with the potential energy surface of cl + me (j. chem. phys. 2006, 124, 124306). to treat cl + et and cl + pr, the recently proposed coarse-grained treatment (j. chem. phys. 2017, 146, 024108) of rpmd is used. compared with previous results, good agreement can be found. several probable reasons for the temperature dependence feature of the rate coefficients of the heavy-light-heavy reactions are discussed through a mass coupling model. |
| WOS关键词 | CHEMICAL-REACTION RATES ; KINETICS ; CL ; MECHANICS |
| 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:000448755800006 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2373131 |
| 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.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. Ring-polymer molecular dynamics with coarse-grained treatment of the rate coefficients of chlorine atom reactions with methane, ethane, and propane[J]. Journal of physical chemistry a,2018,122(42):8320-8325. |
| APA | Meng, Qingyong.(2018).Ring-polymer molecular dynamics with coarse-grained treatment of the rate coefficients of chlorine atom reactions with methane, ethane, and propane.Journal of physical chemistry a,122(42),8320-8325. |
| MLA | Meng, Qingyong."Ring-polymer molecular dynamics with coarse-grained treatment of the rate coefficients of chlorine atom reactions with methane, ethane, and propane".Journal of physical chemistry a 122.42(2018):8320-8325. |
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来源：大连化学物理研究所
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