AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization
AlF is a relevant molecule in astrochemistry as a tracer of F-bearing molecules. Additionally, AlF presents diagonal Franck-Condon factors and can be created very efficiently in the lab, which makes it a prototypical molecular for laser cooling. However, very little is known about the reaction dynam...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-12-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/29/1/222 |
| _version_ | 1797358404093607936 |
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| author | Weiqi Wang Xiangyue Liu Jesús Pérez-Ríos |
| author_facet | Weiqi Wang Xiangyue Liu Jesús Pérez-Ríos |
| author_sort | Weiqi Wang |
| collection | DOAJ |
| description | AlF is a relevant molecule in astrochemistry as a tracer of F-bearing molecules. Additionally, AlF presents diagonal Franck-Condon factors and can be created very efficiently in the lab, which makes it a prototypical molecular for laser cooling. However, very little is known about the reaction dynamics of AlF. In this work, we report on the reaction dynamics of AlF–AlF between 200 and 1000 K using <i>ab initio</i> molecular dynamics and a highly efficient active learning approach for the potential energy surface, including all degrees of freedom. As a result, we identify the main reaction mechanisms and the lifetime of the intermediate complex AlF–AlF relevant to astrochemistry environments and regions in buffer gas cells. |
| first_indexed | 2024-03-08T15:01:29Z |
| format | Article |
| id | doaj.art-8deaa487cff540d88054197abee91371 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-08T15:01:29Z |
| publishDate | 2023-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-8deaa487cff540d88054197abee913712024-01-10T15:04:33ZengMDPI AGMolecules1420-30492023-12-0129122210.3390/molecules29010222AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex CharacterizationWeiqi Wang0Xiangyue Liu1Jesús Pérez-Ríos2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, GermanyFritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, GermanyDepartment of Physics and Astronomy, Stony Brook University, Stony Brook, NY 11794-3800, USAAlF is a relevant molecule in astrochemistry as a tracer of F-bearing molecules. Additionally, AlF presents diagonal Franck-Condon factors and can be created very efficiently in the lab, which makes it a prototypical molecular for laser cooling. However, very little is known about the reaction dynamics of AlF. In this work, we report on the reaction dynamics of AlF–AlF between 200 and 1000 K using <i>ab initio</i> molecular dynamics and a highly efficient active learning approach for the potential energy surface, including all degrees of freedom. As a result, we identify the main reaction mechanisms and the lifetime of the intermediate complex AlF–AlF relevant to astrochemistry environments and regions in buffer gas cells.https://www.mdpi.com/1420-3049/29/1/222reaction dynamicsbuffer gas chemistryreaction mechanism |
| spellingShingle | Weiqi Wang Xiangyue Liu Jesús Pérez-Ríos AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization Molecules reaction dynamics buffer gas chemistry reaction mechanism |
| title | AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization |
| title_full | AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization |
| title_fullStr | AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization |
| title_full_unstemmed | AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization |
| title_short | AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization |
| title_sort | alf alf reaction dynamics between 200 k and 1000 k reaction mechanisms and intermediate complex characterization |
| topic | reaction dynamics buffer gas chemistry reaction mechanism |
| url | https://www.mdpi.com/1420-3049/29/1/222 |
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