2024
DOI: 10.3390/atoms12050029
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PyQCAMS: Python Quasi-Classical Atom–Molecule Scattering

Rian Koots,
Jesús Pérez-Ríos

Abstract: We present Python Quasi-classical atom–molecule scattering (PyQCAMS v0.1.0), a new Python package for atom–diatom scattering within the quasi-classical trajectory approach. The input consists of the mass, collision energy, impact parameter, and pair-wise/three-body interactions. As the output, the code provides the vibrational quenching, dissociation, and reactive cross sections along with the rovibrational energy distribution of the reaction products. We benchmark the program for a reaction involving a molecu… Show more

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