| Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory for Hyperthermal Collisions in the O2+O2 System | |
Jiang, Jie1,2; Yang, Jiawei1,2; Hong QZ(洪启臻)3 ; Sun QH(孙泉华)3,4; Li, Jun1,2
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| Corresponding Author | Sun, Quanhua([email protected]) ; Li, Jun([email protected]) |
| Source Publication | CHEMPHYSCHEM
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| 2024-04-26 | |
| Pages | 15 |
| ISSN | 1439-4235 |
| Abstract | 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. |
| DOI | 10.1002/cphc.202400078 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001208287300001 |
| WOS Keyword | SELF-CONSISTENT-FIELD ; PROGRAM PACKAGE ; BASIS-SETS ; AB-INITIO ; ATOMS ; MOLECULES ; BDF |
| WOS Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| Funding Project | 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 |
| Funding Organization | 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 |
| Classification | 二类 |
| Ranking | 1 |
| Contributor | Sun, Quanhua ; Li, Jun |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/95044 |
| Collection | 高温气体动力学国家重点实验室 |
| Affiliation | 1.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 401331, Peoples R China; 2.Chongqing Univ, Chongqing Key Lab Chem Theory & Mech, Chongqing 401331, Peoples R China; 3.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China; 4.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China |
| Recommended Citation 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.Rp_Au:Sun, Quanhua, Li, Jun |
| 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. |
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