Poster: Three-body Recombination of Halogen-Rare Gas

Three-body recombination (TBR), or ternary association, is a termolecular reaction in which two of the reactants form a bound state while the third one escapes freely. TBR reactions play a crucial role in physics and chemistry. For instance, in the 1930s, three-body recombination rates were obtained involving halogen atoms in a bath of rare gas atoms [Rabinowitch and Wood, Trans. Faraday Soc. 32, 11 (1936)]. However, a theoretical explanation of these results remains elusive. Our group developed Py3BR [Koots et al., J. Comput. Chem. 45, 1505 (2024)], a Python package dedicated to computing atomic three-body recombination reaction rates. It employs a classical trajectory method within hyperspherical coordinates, treating the three-body problem as a single particle in an extended-dimensional space. This theoretical framework can be used for any three-body interaction involving ions and atoms or atoms alone. Here, we apply our approach to halogen-rare gas three-body recombination. Our results are tested against the experimental data, showing a good agreement and, more importantly, bringing a theoretical understanding of halogen-rare gas atom recombination processes.