Ring-polymer molecular dynamics studies on the rate coefficient of the abstraction channel of hydrogen plus ethane, propane, and dimethyl ether
文献类型：期刊论文
| 作者 | Meng, Qingyong1,2; Chen, Jun2,3 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2017-01-14 |
| 卷号 | 146期号:2 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4973831 |
| 文献子类 | Article |
| 英文摘要 | To accurately compute the rates of the abstraction channels of hydrogen plus ethane (Et), propane (Pr), and dimethyl ether (DME), ring-polymer molecular dynamics (RPMD) method is used in conjunction with the recently constructed local permutation invariant polynomial neural-networks potential energy surface of the parent H + CH4 system [Q. Meng et al., J. Chem. Phys. 144, 154312 (2016)]. For H + Et, one of the H atoms in CH4 of the parent system is replaced by a methyl group, while for the H + DME reaction, it is replaced by the methoxyl group. For the H + Pr reaction, replacing one of the H atoms in CH4 by an ethyl group, the terminal channel is built, meanwhile the middle channel is considered through replacing two H atoms in CH4 by two methyl groups. Since the potential energy barriers of the title reactions must differ from the H + CH4 barrier, the corrections have to be made by computing the ratio of free-energy barriers between H + CH4 and the title reactions at coupled cluster with a full treatment singles and doubles (where the triples contribution is calculated by perturbation theory, that is, CCSD(T)) level. Comparing the present RPMD rates with the previous theoretical and experimental results, good agreement can be found. Moreover, probable reasons for the deviation between the present RPMD rates and the previous experimental ones are discussed. Published by AIP Publishing. |
| WOS关键词 | POTENTIAL-ENERGY SURFACES ; CHEMICAL-REACTION RATES ; RATE CONSTANTS ; MECHANICS ; INTERPOLATION |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000393978400008 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/169534]  |
| 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, Peoples R China 2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Zhongshan Rd 457, Dalian 116023, Peoples R China 3.Xiamen Univ, iChEM, Coll Chem & Chem Engn, Siming South Rd 422, Xiamen 361005, Peoples R China |
| 推荐引用方式 GB/T 7714 | Meng, Qingyong,Chen, Jun. Ring-polymer molecular dynamics studies on the rate coefficient of the abstraction channel of hydrogen plus ethane, propane, and dimethyl ether[J]. JOURNAL OF CHEMICAL PHYSICS,2017,146(2). |
| APA | Meng, Qingyong,&Chen, Jun.(2017).Ring-polymer molecular dynamics studies on the rate coefficient of the abstraction channel of hydrogen plus ethane, propane, and dimethyl ether.JOURNAL OF CHEMICAL PHYSICS,146(2). |
| MLA | Meng, Qingyong,et al."Ring-polymer molecular dynamics studies on the rate coefficient of the abstraction channel of hydrogen plus ethane, propane, and dimethyl ether".JOURNAL OF CHEMICAL PHYSICS 146.2(2017). |
入库方式： OAI收割
来源：大连化学物理研究所
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