Wave packet evolution of the valence state of a hyperthermal sodium ion impinging on a copper surface

Abstract One electron transfer in hyperthermal energy collisions of Na + ions with clean Cu(1 0 0) surfaces is studied using a wave-packet propagation algorithm based on a semi-empirical model potential. Three specific collision events are considered in which the Na particle comes out either reflecting off the surface or after multiple scattering processes within the target. The evolution operator, depending parametrically on the trajectories of the atoms leaving the sample, is discretized via a split approximation and a three-point differentiation scheme. In this way, the time-reversed state of the projectile is calculated and projected onto the initially filled states of the target to obtain the neutralization probability of the scattered atomic level. The calculations are consistent with literature values [8] .