Theoretical investigation of the Ar+(J) + H2 → ArH+ + H reaction: semiclassical coupled wavepacket treatment Original Research Article

The title reaction is investigated using a semiclassical coupled wavepacket method where the hyperspherical radius ϱ is treated classically and the other coordinates quantally. The wavefunction is expanded over electronic states, whose potential energy surfaces and couplings are determined within a DIMZO framework. Dynamical calculations are performed in a coplanar-like approximation using eight coupled electronic states. State to state reaction cross sections are obtained in the energy range 0.3 eV ≤ E ≤ 5 eV. A comprehensive analysis of the reaction mechanisms is presented. It shows that the collision can be viewed as a two step process: the sharing of the system between the electronic adiabatic states, followed by the reaction along the uncoupled ground adiabatic potential energy surface. Two reaction mechanisms are exhibited, one of them occurring at low collision energy only.