A theoretical model for electron transfer in ion-atom collisions: Calculations for the collision of a proton with an argon atom

摘要

We have developed a theoretical model of ion-atom collisions based on the time-dependent density-functional theory. We solve the time-dependent Kohn-Sham equation for electrons employing the real-space and real-time method, while the ion dynamics are described in classical mechanics by the Ehrenfest method. Taking advantage of the real-space grid method, we introduce the "coordinate space translation" technique to allow one to focus on a certain space of interest. Benchmark calculations are given for collisions between proton and argon over a wide range of impact energy. Electron transfer total cross sections showed a fairly good agreement with available experimental data.