Singlet potential energy surface for CaF-CaF reactions

This work presents a full six-dimensional Born-Oppenheimer singlet potential energy surface for the reaction CaF + CaF → CaF₂ + Ca through a combination of the multireference configuration interaction (MRCI) electronic structure calculation and machine learning techniques. We identify global and local minima in this four-body potential energy surface ss well as a reaction path that takes the system between them via a submerged barrier. Finally, we propose a plausible reaction path through which the reaction proceeds by a torsional movement, presenting a richer dynamics than the handoff mechanism of the SrF molecules.