Dynamics of translational and rotational thermalization of AlF molecules via collisions with cryogenic helium

Karra, Mallikarjun; Cretu, Miruna T.; Friedrich, Břetislav; Truppe, Stefan; Meijer, Gerard; Pérez‐Ríos, Jesús

doi:10.1103/physreva.105.022808

Cited by 1 publication

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“…Despite the remarkable properties of AlF, its prospects for laser cooling, and its possibilities for quantum information sciences, quantum simulations, and astrochemistry, very little is known about the chemistry of AlF, except for electron-molecule [ 27 ], photo-dissociation dynamics [ 28 ], AlF-para-H 2 rotational inelastic cross section calculations [ 29 ], rotational quenching processes for AlF in the presence of a helium buffer gas [ 30 ], and a recently developed full-dimensional AlF–AlF potential energy surface (PES) [ 31 ]. Therefore, a more detailed study of the chemistry of AlF is required to elucidate the unique properties of this molecule.…”

Section: Introductionmentioning

confidence: 99%

AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization

Wang,

Liu,

Pérez-Ríos

2023

Molecules

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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 ab initio 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.

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