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Physics > Chemical Physics

Title: Interactions and cold collisions of AlF in the ground and excited electronic states with He

Abstract: Aluminium monofluoride (AlF) is a promising candidate for laser cooling and the production of dense ultracold molecular gases, thanks to its relatively high chemical stability and diagonal Frank-Condon factors. In this study, we examine the interactions and collisions of AlF in its $X^1\Sigma^+$, $a^3\Pi$, and $A^{1}\Pi$ electronic states with ground-state He using state-of-the-art \textit{ab initio} quantum chemistry techniques. We construct accurate potential energy surfaces (PESs) employing either the explicitly correlated coupled-cluster CCSD(T)-F12 method augmented by the CCSDT correction or the multireference configuration-interaction method for higher-excited electronic states. Subsequently, we employ these PESs in coupled-channel calculations to determine the scattering cross-sections for AlF+He collisions and bound states of the complex. We estimate the uncertainty of the calculated PESs and apply it to assess the uncertainty of the scattering results. We find a relatively low sensitivity of the cross-sections to the variation of the PESs, but the positions of shape resonances remain uncertain. The present results are relevant for further improvements and optimizations of buffer-gas cooling of AlF molecules.
Comments: 12 pages, 8 figures, 4 tables
Subjects: Chemical Physics (physics.chem-ph); Atomic Physics (physics.atom-ph)
Cite as: arXiv:2405.03276 [physics.chem-ph]
  (or arXiv:2405.03276v1 [physics.chem-ph] for this version)

Submission history

From: Michał Tomza [view email]
[v1] Mon, 6 May 2024 08:49:22 GMT (1305kb,A)

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