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

Theoretical Chemistry Accounts volume 131, Article number: 1289 (2012) Cite this article

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.

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Acknowledgments

We acknowledge many discussions with A. Delcorte and O. Restrepo related with secondary ion mass spectrometry, and with Y. Popov concerning the proton–Helium collision. This work was supported by the Communauté française de Belgique, through the Action de Recherche Concertée 07/12-003 “Nanosystèmes hybrides metal-organiques”, and by the FRS-FNRS Belgium (FRFC Grant 2.4.589.09.F).

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Affiliations

  1. Université Catholique de Louvain (UCL), NAPS-Chemin des étoiles 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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Correspondence to Xavier Gonze.

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

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Avendaño-Franco, G., Piraux, B., Grüning, M. et al. Time-dependent density functional theory study of charge transfer in collisions. Theor Chem Acc 131, 1289 (2012). https://doi.org/10.1007/s00214-012-1289-5

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Keywords

  • Time-dependent density functional theory
  • Charge transfer
  • Collisions