Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory for Hyperthermal Collisions in the O2+O2 System
文献类型：期刊论文
| 作者 | Jiang, Jie3,4; Yang, Jiawei3,4; Hong QZ(洪启臻)2 ; Sun QH(孙泉华)1,2; Li, Jun3,4
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| 刊名 | CHEMPHYSCHEM
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| 出版日期 | 2024-04-26 |
| 页码 | 15 |
| ISSN号 | 1439-4235 |
| DOI | 10.1002/cphc.202400078 |
| 通讯作者 | Sun, Quanhua(qsun@imech.ac.cn) ; Li, Jun(jli15@cqu.edu.cn) |
| 英文摘要 | Interactions between oxygen molecules play an important role in atmospheric chemistry and hypersonic flow chemistry in atmospheric entries. Recently, high-quality ab initio potential energy surface (PES) of the quintet O-4 was reported by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. 10543 configurations were sampled and calculated at the level of MS-CASPT2/maug-cc-pVTZ with scaled external correlation. The PES was fitted to a many-body (MB) form with the many-body part described by the permutationally invariant polynomial approach (MB-PIP). In this work, the PIP-Neural Network (PIP-NN) and MB-PIP-NN methods were used to refit the PES based on the same data by Paukku et al. Three PESs were compared. It was found that the performances differ significantly in the O+O-3 region as well as in the long-range region. Therefore, additional 1300 points were sampled, and the efficient compressed-state multistate pair-density functional theory (CMS-PDFT) was used to calculate the electronic structure of these 1300 points and 10543 points by Paukku et al. Then, a completely new quintet PES was fitted using the MB-PIP-NN method. Based on this PES, the quasi-classical trajectory (QCT) approach was used to reveal all possible reaction channels for hyperthermal O-2-O-2 collisions. |
| 分类号 | 二类 |
| WOS关键词 | SELF-CONSISTENT-FIELD ; PROGRAM PACKAGE ; BASIS-SETS ; AB-INITIO ; ATOMS ; MOLECULES ; BDF |
| 资助项目 | State Key Laboratory of High-Temperature Gas Dynamics Open Fund[2021KF04] ; State Key Laboratory of High-Temperature Gas Dynamics Open Fund[21973009] ; State Key Laboratory of High-Temperature Gas Dynamics Open Fund[12302391] ; National Natural Science Foundation of China[cstc2021ycjh-bgzxm0070] ; Chongqing Talent Program[cx2021071] ; Venture and Innovation Support Program for Chongqing Overseas Returnees |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001208287300001 |
| 资助机构 | State Key Laboratory of High-Temperature Gas Dynamics Open Fund ; State Key Laboratory of High-Temperature Gas Dynamics Open Fund ; National Natural Science Foundation of China ; Chongqing Talent Program ; Venture and Innovation Support Program for Chongqing Overseas Returnees |
| 其他责任者 | Sun, Quanhua ; Li, Jun |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/95043]  |
| 专题 | 力学研究所_高温气体动力学国家重点实验室 |
| 作者单位 | 1.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China; 3.Chongqing Univ, Chongqing Key Lab Chem Theory & Mech, Chongqing 401331, Peoples R China; 4.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 401331, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Jiang, Jie,Yang, Jiawei,Hong QZ,et al. Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory for Hyperthermal Collisions in the O2+O2 System[J]. CHEMPHYSCHEM,2024:15. |
| APA | Jiang, Jie,Yang, Jiawei,洪启臻,孙泉华,&Li, Jun.(2024).Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory for Hyperthermal Collisions in the O2+O2 System.CHEMPHYSCHEM,15. |
| MLA | Jiang, Jie,et al."Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory for Hyperthermal Collisions in the O2+O2 System".CHEMPHYSCHEM (2024):15. |
入库方式： OAI收割
来源：力学研究所
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