Time-dependent density functional theory study of charge transfer in collisions

被引：0
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作者：
Guillermo Avendaño-Franco
Bernard Piraux
Myrta Grüning
Xavier Gonze
机构：
[1] Université Catholique de Louvain (UCL),Center for Computational Physics and Physics Department
[2] Universidade de Coimbra,undefined
来源：
Theoretical Chemistry Accounts | 2012年 / 131卷
关键词：
Time-dependent density functional theory; Charge transfer; Collisions;
D O I：
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摘要：
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.
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