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Py3BR: A software for computing atomic three-body recombination rates.

Rian Koots1, Yu Wang1, Marjan Mirahmadi2

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|March 14, 2024
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Summary
This summary is machine-generated.

We developed a Python program to calculate atomic three-body recombination rates using a classical trajectory method. This computational tool accurately models ion-atom-atom and atom-atom-atom processes, crucial in chemical physics.

Keywords:
Classical Reaction DynamicsTermolecular ReactionsThree‐Body Recombination

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Area of Science:

  • Chemical Physics
  • Computational Chemistry
  • Atomic and Molecular Physics

Background:

  • Three-body recombination reactions, also known as ternary association, are fundamental termolecular processes.
  • These reactions are critical in various chemical physics scenarios, influencing molecular formation after three-body encounters.

Purpose of the Study:

  • Introduce the Python 3-Body Recombination program for computing atomic three-body recombination rate coefficients.
  • Provide a versatile computational tool applicable to ion-atom-atom and atom-atom-atom three-body processes.

Main Methods:

  • Utilize a classical trajectory approach in hyperspherical coordinates.
  • Map the three-body problem to a single particle in a higher-dimensional space for analysis.

Main Results:

  • The software demonstrates predictive power, accurately describing various experimental scenarios.
  • Code structure, examples, and tests are provided to validate the software's capabilities.
  • Parallelization of the software shows performance improvements.

Conclusions:

  • The Python 3-Body Recombination program offers a general and accurate method for calculating three-body recombination rates.
  • The software is a valuable tool for studying atomic and molecular processes in chemical physics.