A classical trajectory method for diatom-atom-atom ternary association reactions

We introduce a classical trajectory method for calculating direct diatom-atom-atom ternary association re- action rates that incorporates the rotational degrees of freedom of the diatomic reactant. By treating the diatomic molecule as a rigid rotor, we include the effects of the anisotropy of the molecule-atom interaction and the dynamical effects of the rotational motion. We apply this approach to a system of experimental interest, CD+ + He + He, along with the isotopic variant CH+ + He + He -> CHHe+ + He, and examine the role of the internal, rotational degrees of freedom of the diatomic molecule. In particular, we find that in the regime where the collision energy is much smaller than the rotational energy of the entrance channel, the rotational motion leads to deviation from the classical threshold law by violating the assumptions of long-range capture theory models.

Source: arXiv:2610.32896v1 - http://arxiv.org/abs/2610.32896v1 PDF: https://arxiv.org/pdf/2610.32896v1 Original Link: http://arxiv.org/abs/2610.32896v1