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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 und 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), S. 14750-14757.Veröffentlichungsdatum dieses Volltextes: 01 Aug 2016 07:20
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.34177
Zusammenfassung
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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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Physical Chemistry, Chemical Physics | ||||
| Verlag: | Royal Society of Chemistry | ||||
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| Nummer des Zeitschriftenheftes oder des Kapitels: | 13 | ||||
| Seitenbereich: | S. 14750-14757 | ||||
| Datum | 2011 | ||||
| Institutionen | Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick | ||||
| Identifikationsnummer |
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| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-341774 | ||||
| Dokumenten-ID | 34177 |
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