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

We study charge transfer of a multi-electron collision system Li2+ + 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 the experimental data available. 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 Li2+, 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.

Automated summary

We investigate the charge transfer of a Li2+ + Ar collision system using the time-dependent density functional theory non-adiabatically coupled to molecular dynamics. By employing the particle number projection method, we extract the single- and double-charge transfer cross sections at MeV energies, which are in good agreement with experimental data. The analysis of charge transfer probabilities reveals that single-charge transfer occurs over a wider range of impact parameters for energies higher than 1.0 MeV, while double-charge transfer is dominated by close collisions. Furthermore, we compute the orbital projection probabilities to determine the population of captured electrons, and find that the electrons of Ar are most likely to transfer to the 2p orbitals of Li2+, with only a small fraction captured in the s orbitals. This study demonstrates the capability of the proposed methodology in dealing with charge transfer in dressed ion collisions at MeV energies.