PyQCAMS: A Quasi-Classical Atom-Molecule Simulation in Python

The quasi-classical trajectory (QCT) method for studying molecular reaction dynamics is a standard theoretical approach to studying molecular reaction dynamics [1]. If a reaction falls within the bounds of a classical approximation, such that its quantum mechanical effects are negligible, the QCT method can be used to calculate reaction cross sections, opacity functions, and final state distributions at reasonable computational cost as compared to full quantum dynamics simulations. We present a quasi-classical atom-molecule simulation in Python (PyQCAMS), which performs a QCT calculation of an atom - diatomic molecule system. The user has control over which atom, diatomic molecule, and interaction potential energy between each atom. Results are presented for a collision between an atom (Ca) and a diatomic molecule (H2).



[1] - J. Pérez-Ríos, An Introduction to Cold and Ultracold Chemistry (Springer International Publishing, New York, 2020).