Eight-dimensional quantum reaction rate calculations for the H+CH4 and H-2+CH3 reactions on recent potential energy surfaces
文献类型：期刊论文
| 作者 | Zhou, Yong1; Zhang, Dong H. |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2014-11-21 |
| 卷号 | 141期号:19 |
| 英文摘要 | eight-dimensional (8d) transition-state wave packet simulations have been performed on two latest potential energy surfaces (pes), the zhou-fu-wang-collins-zhang (zfwcz) pes [y. zhou, b. fu, c. wang, m. a. collins, and d. h. zhang, j. chem. phys. 134, 064323 (2011)] and the xu-chenzhang (xcz)-neural networks (nn) pes [x. xu, j. chen, and d. h. zhang, chin. j. chem. phys. 27, 373 (2014)]. reaction rate constants for both the h+ch4 reaction and the h-2+ch3 reaction are calculated. simulations of the h+ch4 reaction based on the xcz-nn pes show that the zfwcz pes predicts rate constants with reasonable high accuracy for low temperatures while leads to slightly lower results for high temperatures, in line with the distribution of interpolation error associated with the zfwcz pes. the 8d h+ch4 rate constants derived on the zfwcz pes compare well with full-dimensional 12d results based on the equivalent m-zfwcz pes, with a maximum relative difference of no more than 20%. additionally, very good agreement is shown by comparing the 8d xcz-nn rate constants with the 12d results obtained on the zfwcz-wm pes, after considering the difference in static barrier height between these two pess. the reaction rate constants calculated for the h-2+ch3 reaction are found to be in good consistency with experimental observations. (c) 2014 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] | cumulative reaction probability ; rotor target model ; reduced dimensionality ; molecular-hydrogen ; methyl radicals ; h-2+oh reaction ; dynamics ; methane ; scattering ; temperature |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000345514700024 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145806]  |
| 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 | Zhou, Yong,Zhang, Dong H.. Eight-dimensional quantum reaction rate calculations for the H+CH4 and H-2+CH3 reactions on recent potential energy surfaces[J]. journal of chemical physics,2014,141(19). |
| APA | Zhou, Yong,&Zhang, Dong H..(2014).Eight-dimensional quantum reaction rate calculations for the H+CH4 and H-2+CH3 reactions on recent potential energy surfaces.journal of chemical physics,141(19). |
| MLA | Zhou, Yong,et al."Eight-dimensional quantum reaction rate calculations for the H+CH4 and H-2+CH3 reactions on recent potential energy surfaces".journal of chemical physics 141.19(2014). |
入库方式： OAI收割
来源：大连化学物理研究所
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