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Martinez-Casado, R. ; Mallia, G. ; Usvyat, Denis ; Maschio, L. ; Casassa, S. ; Schütz, Martin ; Harrison, N. M.

He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential

Martinez-Casado, R., Mallia, G., Usvyat, Denis, Maschio, L., Casassa, S., Schütz, Martin and Harrison, N. M. (2011) He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential. Physical Chemistry, Chemical Physics (13), pp. 14750-14757.

Date of publication of this fulltext: 01 Aug 2016 07:20
Article
DOI to cite this document: 10.5283/epub.34177


Abstract

An efficient model describing the He-atom scattering process is presented. The He–surface interaction potential is calculated from first principles by exploiting second-order Rayleigh–Schrödinger many-body perturbation theory and fitted by using a variety of pairwise interaction potentials. The attractive part of the fitted analytical form has been upscaled to compensate the underestimation of ...

An efficient model describing the He-atom scattering process is presented. The He–surface interaction potential is calculated from first principles by exploiting second-order Rayleigh–Schrödinger many-body perturbation theory and fitted by using a variety of pairwise interaction potentials. The attractive part of the fitted analytical form has been upscaled to compensate the underestimation of the well depth for this system in the perturbation theory description. The improved potential has been introduced in the close-coupling method to calculate the diffraction pattern. Quantitative agreement between the computed and observed binding energy and diffraction intensities for the He–MgO(100) system is achieved. It is expected that the utility of He scattering for probing dynamical processes at surfaces will be significantly enhanced by this quantitative description.



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Details

Item typeArticle
Journal or Publication TitlePhysical Chemistry, Chemical Physics
Publisher:Royal Society of Chemistry
Number of Issue or Book Chapter:13
Page Range:pp. 14750-14757
Date2011
InstitutionsChemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identification Number
ValueType
10.1039/C1CP21212EDOI
Dewey Decimal Classification500 Science > 540 Chemistry & allied sciences
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-341774
Item ID34177

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