Rate coefficients of the h + h2o2 -> h-2 + ho2 reaction on an accurate fundamental invariant-neural network potential energy surface
文献类型：期刊论文
| 作者 | Lu, Xiaoxiao1,2,3; Meng, Qingyong4; Wang, Xingan1; Fu, Bina2,3; Zhang, Dong H.2,3 |
| 刊名 | Journal of chemical physics
 |
| 出版日期 | 2018-11-07 |
| 卷号 | 149期号:17页码:7 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.5063613 |
| 通讯作者 | Fu, bina(bina@dicp.ac.cn) |
| 英文摘要 | The rate coefficients of the h + h2o2 -> h-2 + ho2 reaction are calculated using the ring polymer molecular dynamics (rpmd), quasi-classical trajectory (qct), and canonical variational transition state theory (cvt) with small curvature tunneling (sct) correction, in conjunction with the recently constructed fundamental invariant-neural network (fi-nn) potential energy surface (pes) [x. lu et al., phys. chem. chem. phys. 20, 23095 (2018)]. in rpmd calculations, 32, 16, and 8 beads are used for computing the rate coefficients at 200k <= t <= 400 k, 500k <= t <= 700 k, and 700k < t <= 1000 k, respectively. given that the previous experimental rate coefficients vary widely, in particular, at low temperatures, the present rpmd rate coefficients agree well with most of the experimental results. in addition, comparing with some experimental values, the present qct and cvt/sct calculations on the fi-nn pes also predict accurate results at some temperatures. these results strongly support the accuracy of the present dynamics calculations as well as the full-dimensional fi-nn pes. published by aip publishing. |
| WOS关键词 | POLYMER MOLECULAR-DYNAMICS ; CHEMICAL-REACTION RATES ; HCL PLUS OH ; HYDROGEN-PEROXIDE ; STATISTICAL-MECHANICS ; CL ; PROGRAM ; VERSION ; C(D-1) ; LIMIT |
| 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:000449558000022 |
| 出版者 | AMER INST PHYSICS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2373105 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Fu, Bina |
| 作者单位 | 1.Univ Sci & Technol China, Dept Chem Phys, Jinzhai Rd 96, Hefei 230026, Anhui, Peoples R China 2.Chinese Acad Sci, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Zhongshan Rd 457, Dalian 116023, Peoples R China 4.Northwestern Polytech Univ, Dept Appl Chem, Youyi West Rd 127, Xian 710072, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lu, Xiaoxiao,Meng, Qingyong,Wang, Xingan,et al. Rate coefficients of the h + h2o2 -> h-2 + ho2 reaction on an accurate fundamental invariant-neural network potential energy surface[J]. Journal of chemical physics,2018,149(17):7. |
| APA | Lu, Xiaoxiao,Meng, Qingyong,Wang, Xingan,Fu, Bina,&Zhang, Dong H..(2018).Rate coefficients of the h + h2o2 -> h-2 + ho2 reaction on an accurate fundamental invariant-neural network potential energy surface.Journal of chemical physics,149(17),7. |
| MLA | Lu, Xiaoxiao,et al."Rate coefficients of the h + h2o2 -> h-2 + ho2 reaction on an accurate fundamental invariant-neural network potential energy surface".Journal of chemical physics 149.17(2018):7. |
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来源：大连化学物理研究所
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