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Time-Dependent Density Functional Theory study of charge transfer in collisions

Authors: G. Avendaño-Franco, B. Piraux, M. Grüning, X. Gonze

Ref.: Theo. Chem. Acc. 131, 1289 (2012)

Abstract: We study the charge transfer between colliding ions, atoms, or molecules, within time-dependent density functional theory. Two particular cases are presented, the collision between a proton and a Helium atom, and between a gold atom and a butane molecule. In the first case, proton kinetic energies between 16 keV and 1.2 MeV are considered, with impact parameters between 0.31 and 1.9 Å. The partial transfer of charge is monitored with time. The total cross-section is obtained as a function of the proton kinetic energy. In the second case, we analyze one trajectory and discuss spin-dependent charge transfer between the different fragments.

DOI: 10.1007/s00214-012-1289-5