Ab Initio Study of Chemical Reactions of Cold SrF and CaF Molecules with Alkali-Metal and Alkaline-Earth-Metal Atoms

Abstract

We investigate the energetics of the atom exchange reaction in the SrF+alkali-metal atom and CaF+alkali-metal atom systems. Such reactions are possible only for collisions of SrF and CaF with the lithium atoms, while they are energetically forbidden for other alkali-metal atoms. Specifically, we focus on SrF interacting with Li, Rb, and Sr atoms and use ab initio methods to demonstrate that the SrF+Li and SrF+Sr reactions are barrierless. We present potential energy surfaces for the interaction of the SrF molecule with the Li, Rb, and Sr atoms in their energetically lowest-lying electronic spin states. The obtained potential energy surfaces are deep and exhibit profound interaction anisotropies. We predict that the collisions of SrF molecules in the rotational or Zeeman excited states most likely have a strong inelastic character. We discuss the prospects for the sympathetic cooling of SrF and CaF molecules using ultracold alkali-metal atoms.

corrected version (to appear in J. Phys. Chem. A)

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• Full-dimensional quantum scattering calculations on ultracold atom-molecule collisions in magnetic fields: The role of molecular vibrations
• Magnetic Feshbach resonances in ultracold atom-molecule collisions
• Ab initio calculations of permanent dipole moments and dipole polarizabilities of alkaline-earth monofluorides
• Relativistic Coupled-Cluster Study of Diatomic Metal-Alkali Molecules for Electron Electric Dipole Moment Searches
• Restricted basis set coupled-channel calculations on atom-molecule collisions in magnetic fields
• The Li + CaF $\to$ Ca + LiF chemical reaction under cold conditions
• Product-state distribution after isotopic substitution in ultracold atom-molecule collisions
• Calculations of P and T -odd interaction constants of alkaline-earth monofluorides using KRCI method