| Global and Full-Dimensional Potential Energy Surfaces of the N2+O2 Reaction for Hyperthermal Collisions | |
Tao, Chun; Yang, Jiawei; Hong QZ(洪启臻) ; Sun QH(孙泉华); Li, Jun
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| 发表期刊 | JOURNAL OF PHYSICAL CHEMISTRY A
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| 2023-05 | |
| ISSN | 1089-5639 |
| 摘要 | The energy transfer, dissociations, and chemical reactions between O2 and N2 play an important role in the re-entry process of aircraft and many atmospheric, combustion, and plasma processes. Recently, Varga et al. (J. Chem. Phys., 2016, 144, 024310) developed a full-dimensional high-precision potential energy surface (PES) of the ground triplet electronic state for the O2 and N2 system based on ca. 55,000 data points, whose energies were calculated by multi-state complete-active-space second-order perturbation theory/minimally augmented correlation-consistent polarized valence triple-zeta electronic structure calculations plus dynamically scaled external correlation. The fitting function adopted the many-body expansion form with the four-body interactions fitted by the permutationally invariant polynomial in terms of bond-order functions of the six interatomic distances (MB-PIP). In this work, we refit the PES of the N2O2 system by two methods based on the same data set that was used by Varga et al. The first uses the permutation invariant polynomial-neural network (PIP-NN) method to fit the entire energy of the 55,000 data points. In the second approach, the PIP-NN method is used to fit only the four-body interaction component, a similar treatment in the MB-PIP method, and the resulting PES is named MB-PIP-NN. Then, the performances of these new PESs and the MB-PIP PES are comprehensively and systematically compared, such as comparisons of various scans, properties of stationary points, and dynamics simulations. Possible improvements for the PES of N2O2 are suggested. A more reliable PES of the system can be constructed in terms of data sampling range, electronic structure calculation level, and fitting method for high-temperature calculation and simulation in the future. |
| DOI | 10.1021/acs.jpca.3c01065 |
| 收录类别 | SCI ; EI |
| 语种 | 英语 |
| WOS记录号 | WOS:000984428300001 |
| 项目资助者 | State Key Laboratory of High-Temperature Gas Dynamics Open Fund [2021KF04] ; National Natural Science Foundation of China [21973009] ; Venture and Innovation Support Program for Chongqing Overseas Returnees [cx2021071] |
| 论文分区 | 二类 |
| 力学所作者排名 | 1 |
| RpAuthor | Li, J ; Li, J |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://dspace.imech.ac.cn/handle/311007/92266 |
| 专题 | 高温气体动力学国家重点实验室 |
| 作者单位 | 1.(Tao Chun, Yang Jiawei, Li Jun) Chongqing Univ Sch Chem & Chem Engn Chongqing 401331 Peoples R China 2.(Tao Chun, Yang Jiawei, Li Jun) Chongqing Univ Chongqing Key Lab Theoret & Computat Chem Chongqing 401331 Peoples R China 3.(Hong Qizhen, Sun Quanhua) Chinese Acad Sci Inst Mech State Key Lab High Temp Gas Dynam Beijing 100190 Peoples R China |
| 推荐引用方式 GB/T 7714 | Tao, Chun,Yang, Jiawei,Hong QZ,et al. Global and Full-Dimensional Potential Energy Surfaces of the N2+O2 Reaction for Hyperthermal Collisions[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2023. |
| APA | Tao, Chun,Yang, Jiawei,洪启臻,孙泉华,&Li, Jun.(2023).Global and Full-Dimensional Potential Energy Surfaces of the N2+O2 Reaction for Hyperthermal Collisions.JOURNAL OF PHYSICAL CHEMISTRY A. |
| MLA | Tao, Chun,et al."Global and Full-Dimensional Potential Energy Surfaces of the N2+O2 Reaction for Hyperthermal Collisions".JOURNAL OF PHYSICAL CHEMISTRY A (2023). |
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| Jp2023Fa281.pdf（9381KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | 浏览 下载 | |
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