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Bulletin of the American Physical Society

Fundamental physics and physics beyond the standard model with ultracold molecules: prospects for aluminum monofluoride (AlF).

Jesús Pérez‐Ríos, Stefan Truppe, Gerard Meijer

Published Apr 18, 2020• 0 citations
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High Resolution Image Download MS PowerPoint Slide Aluminum 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 Franck–Condon factors. In this study, we examine the interactions and collisions of AlF in its X 1 Σ +, a 3 Π, and A 1 Π electronic states with ground-state He using state-of-the-art 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.

arXiv:2405.03276•The Journal of Physical Chemistry A•Sep 2, 2025•1 citation
Magneto-optical trapping of molecules has thus far been restricted to molecules with ^{2}Σ electronic ground states. These species are chemically reactive and only support a simple laser cooling scheme from their first excited rotational level. Here, we demonstrate a magneto-optical trap (MOT) of aluminum monofluoride (AlF), a deeply bound and intrinsically stable diatomic molecule with a ^{1}Σ^{+} electronic ground state. The MOT operates on the strong A^{1}Π←X^{1}Σ^{+} transition near 227.5 nm, whose Q(J) lines are all rotationally closed. We demonstrate a MOT of about 6×10^{4} molecules for the J=1 level of AlF, more than 10^{4} molecules for J=2 and 3, and with no fundamental limit in going to higher rotational levels. Laser cooling and trapping of AlF is conceptually similar to the introduction of alkaline-earth atoms into cold atom physics, and is key to leveraging its spin-forbidden a^{3}Π←X^{1}Σ^{+} transition for precision spectroscopy and narrow-line cooling.
Magneto-optical trapping of molecules has thus far been restricted to molecules with 2Σ electronic ground states. These species are chemically reactive and only support a simple laser cooling scheme from their first excited rotational level. Here, we demonstrate a magneto-optical trap (MOT) of aluminum monofluoride (AlF), a deeply bound and intrinsically stable diatomic molecule with a 1Σ+ electronic ground state. The MOT operates on the strong A1ΠX1ΠΣ+ transition near 227.5 nm, whose Q(J) lines are all rotationally closed. We demonstrate a MOT of about 64 molecules for the J = 1 level of AlF, more than 104 molecules for J = 2 and 3, and with no fundamental limit in going to higher rotational levels. Laser cooling and trapping of AlF is conceptually similar to the introduction of alkaline-earth atoms into cold atom physics, and is key to leveraging its spin-forbidden a3ΠX1Σ+ transition for precision spectroscopy and narrow-line cooling.
High Resolution Image Download MS PowerPoint Slide Aluminum 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 Franck–Condon factors. In this study, we examine the interactions and collisions of AlF in its X 1 Σ +, a 3 Π, and A 1 Π electronic states with ground-state He using state-of-the-art 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.