Communication: Rate coefficients of the H + CH4 -> H-2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface
文献类型：期刊论文
| 作者 | Meng, Qingyong; Chen, Jun ; Zhang, Dong H.1
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| 刊名 | journal of chemical physics
 |
| 出版日期 | 2015-09-14 |
| 卷号 | 143期号:10 |
| 英文摘要 | the ring polymer molecular dynamics (rpmd) calculations are performed to calculate rate constants for the title reaction on the recently constructed potential energy surface based on permutation invariant polynomial (pip) neural-network (nn) fitting [j. li et al., j. chem. phys. 142, 204302 (2015)]. by inspecting convergence, 16 beads are used in computing free-energy barriers at 300 k <= t <= 1000 k, while different numbers of beads are used for transmission coefficients. the present rpmd rates are in excellent agreement with quantum rates computed on the same potential energy surface, as well as with the experimental measurements, demonstrating further that the rpmd is capable of producing accurate rates for polyatomic chemical reactions even at rather low temperatures. (c) 2015 aip publishing llc. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | polymer molecular-dynamics ; chemical-reaction rates ; mechanics |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000361572900002 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/146551]  |
| 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 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Meng, Qingyong,Chen, Jun,Zhang, Dong H.. Communication: Rate coefficients of the H + CH4 -> H-2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface[J]. journal of chemical physics,2015,143(10). |
| APA | Meng, Qingyong,Chen, Jun,&Zhang, Dong H..(2015).Communication: Rate coefficients of the H + CH4 -> H-2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface.journal of chemical physics,143(10). |
| MLA | Meng, Qingyong,et al."Communication: Rate coefficients of the H + CH4 -> H-2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface".journal of chemical physics 143.10(2015). |
入库方式： OAI收割
来源：大连化学物理研究所
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