Reference : Towards an ab initio description of the charge transfer between a proton and a lithiu...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/12215
Towards an ab initio description of the charge transfer between a proton and a lithium fluoride surface: A quantum chemistry approach
English
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 mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
2013
Nuclear Instruments and Methods in Physics Research B
Elsevier
317, Part A
18
Yes
International
0168-583X
[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.
http://hdl.handle.net/10993/12215
10.1016/j.nimb.2012.12.097

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