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

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Theoretical Chemistry in Belgium

Part of the book series: Highlights in Theoretical Chemistry ((HITC,volume 6))

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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.

Published as part of the special collection of articles celebrating theoretical and computational chemistry in Belgium

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Author information

Authors and Affiliations

  1. Université Catholique de Louvain (UCL), NAPS-Chemin desétoiles 8 bte L7.03.01, 1348, Louvain-la-Neuve, Belgium

    Guillermo Avendaño-Franco, Bernard Piraux & Xavier Gonze

  2. Center for Computational Physics and Physics Department, Universidade de Coimbra, Rua Larga, 3004-516, Coimbra, Portugal

    Myrta Grüning

Authors
  1. Guillermo Avendaño-Franco
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  2. Bernard Piraux
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  3. Myrta Grüning
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  4. Xavier Gonze
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Corresponding author

Correspondence to Xavier Gonze .

Editor information

Editors and Affiliations

  1. Laboratory of Theoretical Chemistry, University of Namur, Namur, Belgium

    Benoît Champagne

  2. Research Group of Theoretical Chemistry and Molecular Modeling, Hasselt University, Diepenbeek, Belgium

    Michael S. Deleuze

  3. Faculteit Wetenschappen, Free University of Brussels, Brussels, Belgium

    Frank De Proft

  4. Laboratory of Crystal Engineering Inst.of Condensed Matter and Nanoscience, Catholic University of Louvain, Louvain-La-Neuve, Belgium

    Tom Leyssens

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Avendaño-Franco, G., Piraux, B., Grüning, M., Gonze, X. (2014). Time-dependent density functional theory study of charge transfer in collisions. In: Champagne, B., Deleuze, M., De Proft, F., Leyssens, T. (eds) Theoretical Chemistry in Belgium. Highlights in Theoretical Chemistry, vol 6. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-41315-5_20

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