2024/05/06 by Sangami Ganesan-Santhi, Matthew D. Frye, Ganesan-Santhi, Sangami +5
Physics and Astronomy · #Atomic Physics (physics.atom-ph) #Atomic and Subatomic Physics Research #Chemical Physics (physics.chem-ph) #Cold Atom Physics and Bose-Einstein Condensates #FOS: Physical sciences #Quantum, superfluid, helium dynamics
paper · pdf · doi:10.48550/arxiv.2405.03276
openalex publication_date 2024/05/06 · openalex created_date 2024/05/10 · openalex updated_date 2026/07/28
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 X1Σ+, a3Π, and A1Π 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.