Article (Scientific journals)
Towards an ab initio description of the charge transfer between a proton and a lithium fluoride surface: A quantum chemistry approach
Tiwald, Paul; Gräfe, Stefanie; Burgdörfer, Joachim et al.
2013In Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 317, Part A, p. 18
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Abstract :
[en] We study the non-adiabatic charge transfer dynamics during the collision of a slow proton with a lithium fluoride surface employing a quantum-chemistry based dynamics approach. The surface is modeled by an Li5F1+ H+ cluster embedded in a large matrix of point charges. Going beyond the adiabatic (or Born–Oppenheimer) approximation, we apply multi-reference configuration-interaction methods that allow for the calculation of ground and excited states of the embedded cluster as well as of the non-adiabatic couplings between them. This information serves as input for the determination of the neutralization probability of a proton scattered off a LiF surface using Tully’s semi-classical surface hopping algorithm.
Disciplines :
Physics
Author, co-author :
Tiwald, Paul;  Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute for Theoretical Physics
Gräfe, Stefanie;  Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute for Theoretical Physics
Burgdörfer, Joachim;  Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute for Theoretical Physics
Wirtz, Ludger ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Language :
English
Title :
Towards an ab initio description of the charge transfer between a proton and a lithium fluoride surface: A quantum chemistry approach
Publication date :
2013
Journal title :
Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms
ISSN :
0168-583X
Publisher :
Elsevier
Volume :
317, Part A
Pages :
18
Peer reviewed :
Peer reviewed
Available on ORBilu :
since 27 November 2013

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