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Software

Py3BR (Python 3-Body Recombination) Code

Source Code

Py3BR is a Python package for classical trajectory simulations of direct three-body atomic collisions for calculating the rate of recombination, which occurs when two atoms form a molecule and the third atom carries away the excess energy required to create the bond.

The full source, including the images, notebooks, scripts, and tbr directories, is available on GitHub: github.com/JPR-Group/Py3BR.

Theory

3D plot (plot_3d_motion()) to trace the 3D motion of the collision in the center of mass frame. For a reaction A + B + C, Particle 1 represents A. In this plot, the molecule BC is formed:

Installation

To download, run git clone https://github.com/Rkoost/Py3BR

I recommend using a fresh virtual environment. Once activated, run

cd Py3BR

pip install -e .

Related Publications

  1. Koots R, Wang Y, Mirahmadi M, Pérez‐Ríos J. Py3BR: A software for computing atomic three‐body recombination rates. J Comput Chem. 2024; 45(17):1505-1514. doi:10.1002/jcc.27341
  2. Koots R, Ding G, Pérez-Ríos J. Direct three-body atom recombination: Halogen atoms. J. Chem. Phys. 2025; 163 (2): 024307. doi: https://doi.org/10.1063/5.0275410
  3. Koots R, Brown G, Pérez-Ríos J. Sulfur recombination: A direct approach. J Phys Chem. 2024; 161(8):084302. doi: https://doi.org/10.1063/5.0222273
  4. Koots R, Mirahmadi M, Pérez-Ríos J. Direct three-body dynamics govern ion-atom recombination and barrierless termolecular reactions. Phys Chem Chem Phys. Published online 2026:10.1039.D6CP01349J. doi:10.1039/D6CP01349J

Further Project Source Codes

The full source codes for these projects and other endeavours, including the images, notebooks, scripts, and tbr directories, are available on GitHub: https://github.com/saajidchowdhury.