Journal of Chemical Physics, Vol.106, No.23, 9551-9562, 1997
Theoretical Investigation of the Ar+h-2(+)(0-Less-Than-or-Equal-to-V-Less-Than-or-Equal-to-4,J=0)-)Arh++h Nonadiabatic Reaction-Dynamics
The title reaction is investigated using a semiclassical coupled wave packet method where the hyperspherical radius rho is treated classically and the other coordinates quantally. Dynamical calculations are performed in a coplanarlike approximation using eight coupled electronic states. State-to-state reaction cross sections are obtained in the energy range 0.3 eV less than or equal to E(coll)less than or equal to 5 eV for five different initial rovibrational states. The internal energy of the ArH+ product is found to be very high, especially at low collision energy. A comprehensive analysis of the reaction mechanisms is presented.
Keywords:ION-MOLECULE REACTIONS;DEPENDENT SCHRODINGER-EQUATION;CLASSICAL PATH APPROACH;CROSS-SECTIONS;SCATTERING PROBLEMS;(AR+H2)+ SYSTEM;CHARGE-TRANSFER;3 PARTICLES;TRANSITIONS;PROPAGATION