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...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2023-12, Vol.29 (1), p.222
Main Authors: Wang, Weiqi, Liu, Xiangyue, Pérez-Ríos, Jesús
Format: Article
Language:English
Subjects:
Active learning
Aluminum compounds
buffer gas chemistry
Chemical reactions
Chemistry
Electrons
Energy
Force and energy
Hypotheses
Lasers
Molecular dynamics
reaction dynamics
reaction mechanism
Simulation
Temperature
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Summary: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 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.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules29010222