Chemistry-driven buffer gas cooling

This work presents a first principle study of the role of chemical reactions in buffer gas cooling efficiency towards generating more efficient cold and intense molecular beams. In particular, we study the reactions producing AlF/CaF from two typical fluoride-donor gases: NF₃ and SF₆, based on ab initio molecular dynamics (AIMD) simulations. In addition, reaction models are constructed to analyze the intermediate steps and main branching processes. Our results will help establish the basis for more precise control and design of buffer gas sources, which are the cornerstone for having a high dense ensemble of ultracold molecules.