Time-dependent approach to slow ion-atom collisions for systems with one active electron

Starting with the equations for the total molecular wave function that describe the self-consistent coupling of electrons and nuclei over time, we consider the case of one active electron outside closed shells and apply the formalism to ion-atom collisions. We discuss the need for electron translation factors, basis set type and size, and the choice of effective potentials in the calculation of the total integral cross section, the state-to-state integral cross section, and the differential cross sections for electron transfer and excitation. Atomic orbital alignment is considered here as well. We concern ourselves with the [Formula Presented]-H and [Formula Presented]-H systems and the lower end of collision energies, 10 keV and below, down to several eV. We emphasize the study of time-dependent populations and properties to provide a deeper understanding of the dynamics of slow ion-atom collisions. Numerical results for cross sections and polarization parameters are in good agreement with other theories and experiments.