A Time-Dependent-Density-Functional-Theory Study of Charge Transfer Processes of Li²⁺ Colliding with Ar in the MeV Region

Abstract

We study the charge transfer of the multi-electron collision system Li$^{2+}$ + Ar using the time-dependent density functional theory non-adiabatically coupled to the molecular dynamics. By implementing the particle number projection method, the single- and double-charge transfer cross sections are extracted at MeV energies, which are in good agreement with available experimental data. The analysis of charge transfer probabilities shows that for energies higher than 1.0 MeV, the single-charge transfer occurs for a broader range of impact parameters, while the double-charge transfer is dominated by close collisions. To gain the population of captured electrons on the projectile, we compute the orbital projection probabilities. It is found that the electrons of the Ar atom will most possibly transfer to the $2p$ orbitals of the Li$^{2+}$, and only a small portion of captured electrons distribute on the $s$ orbitals. This work verifies the capability of the present methodology in dealing with charge transfer in dressed ion collisions at MeV energies.

Time-Dependent Density Functional Theory for Atomic Collisions: A Progress Report

“…We round this section off with a comment on a truly many-electron problem: the Ar + -Ne system, which was studied in a TDDFT framework in [75]. The level of theory used in that work is similar to that in [61] and other recent works for collision problems with target and projectile electrons [76,77]. In particular, the calculations were carried out at the ALDA level, with self-interaction corrections included and analyzed at the final time on the basis of Slater determinantal wave functions.…”