Globally Accurate Gaussian Process Potential Energy Surface and Quantum Dynamics Studies on the Li(<sup>2</sup>S) + Na<sub>2</sub> → LiNa + Na Reaction at Low Collision Energies
The LiNa<sub>2</sub> reactive system has recently received great attention in the experimental study of ultracold chemical reactions, but the corresponding theoretical calculations have not been carried out. Here, we report the first globally accurate ground-state LiNa<sub>2</su...
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MDPI AG
2023-03-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/7/2938 |
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| author | Zijiang Yang Hanghang Chen Bayaer Buren Maodu Chen |
| author_facet | Zijiang Yang Hanghang Chen Bayaer Buren Maodu Chen |
| author_sort | Zijiang Yang |
| collection | DOAJ |
| description | The LiNa<sub>2</sub> reactive system has recently received great attention in the experimental study of ultracold chemical reactions, but the corresponding theoretical calculations have not been carried out. Here, we report the first globally accurate ground-state LiNa<sub>2</sub> potential energy surface (PES) using a Gaussian process model based on only 1776 actively selected high-level ab initio training points. The constructed PES had high precision and strong generalization capability. On the new PES, the quantum dynamics calculations on the Li(<sup>2</sup>S) + Na<sub>2</sub>(<i>v</i> = 0, <i>j</i> = 0) → LiNa + Na reaction were carried out in the 0.001–0.01 eV collision energy range using an improved time-dependent wave packet method. The calculated results indicate that this reaction is dominated by a complex-forming mechanism at low collision energies. The presented dynamics data provide guidance for experimental research, and the newly constructed PES could be further used for ultracold reaction dynamics calculations on this reactive system. |
| first_indexed | 2024-03-11T05:29:59Z |
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| id | doaj.art-b15dc47360e042d2bcbbcfe18b5cbd63 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T05:29:59Z |
| publishDate | 2023-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-b15dc47360e042d2bcbbcfe18b5cbd632023-11-17T17:11:10ZengMDPI AGMolecules1420-30492023-03-01287293810.3390/molecules28072938Globally Accurate Gaussian Process Potential Energy Surface and Quantum Dynamics Studies on the Li(<sup>2</sup>S) + Na<sub>2</sub> → LiNa + Na Reaction at Low Collision EnergiesZijiang Yang0Hanghang Chen1Bayaer Buren2Maodu Chen3Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, ChinaKey Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, ChinaSchool of Science, Shenyang University of Technology, Shenyang 110870, ChinaKey Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, ChinaThe LiNa<sub>2</sub> reactive system has recently received great attention in the experimental study of ultracold chemical reactions, but the corresponding theoretical calculations have not been carried out. Here, we report the first globally accurate ground-state LiNa<sub>2</sub> potential energy surface (PES) using a Gaussian process model based on only 1776 actively selected high-level ab initio training points. The constructed PES had high precision and strong generalization capability. On the new PES, the quantum dynamics calculations on the Li(<sup>2</sup>S) + Na<sub>2</sub>(<i>v</i> = 0, <i>j</i> = 0) → LiNa + Na reaction were carried out in the 0.001–0.01 eV collision energy range using an improved time-dependent wave packet method. The calculated results indicate that this reaction is dominated by a complex-forming mechanism at low collision energies. The presented dynamics data provide guidance for experimental research, and the newly constructed PES could be further used for ultracold reaction dynamics calculations on this reactive system.https://www.mdpi.com/1420-3049/28/7/2938potential energy surfaceGaussian processab initioreaction dynamicstime-dependent wave packet |
| spellingShingle | Zijiang Yang Hanghang Chen Bayaer Buren Maodu Chen Globally Accurate Gaussian Process Potential Energy Surface and Quantum Dynamics Studies on the Li(<sup>2</sup>S) + Na<sub>2</sub> → LiNa + Na Reaction at Low Collision Energies Molecules potential energy surface Gaussian process ab initio reaction dynamics time-dependent wave packet |
| title | Globally Accurate Gaussian Process Potential Energy Surface and Quantum Dynamics Studies on the Li(<sup>2</sup>S) + Na<sub>2</sub> → LiNa + Na Reaction at Low Collision Energies |
| title_full | Globally Accurate Gaussian Process Potential Energy Surface and Quantum Dynamics Studies on the Li(<sup>2</sup>S) + Na<sub>2</sub> → LiNa + Na Reaction at Low Collision Energies |
| title_fullStr | Globally Accurate Gaussian Process Potential Energy Surface and Quantum Dynamics Studies on the Li(<sup>2</sup>S) + Na<sub>2</sub> → LiNa + Na Reaction at Low Collision Energies |
| title_full_unstemmed | Globally Accurate Gaussian Process Potential Energy Surface and Quantum Dynamics Studies on the Li(<sup>2</sup>S) + Na<sub>2</sub> → LiNa + Na Reaction at Low Collision Energies |
| title_short | Globally Accurate Gaussian Process Potential Energy Surface and Quantum Dynamics Studies on the Li(<sup>2</sup>S) + Na<sub>2</sub> → LiNa + Na Reaction at Low Collision Energies |
| title_sort | globally accurate gaussian process potential energy surface and quantum dynamics studies on the li sup 2 sup s na sub 2 sub lina na reaction at low collision energies |
| topic | potential energy surface Gaussian process ab initio reaction dynamics time-dependent wave packet |
| url | https://www.mdpi.com/1420-3049/28/7/2938 |
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