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Periodic quantum mechanical simulation of the He-MgO(100) interaction potential
Martinez-Casado, R., Mallia, G.
, Usvyat, Denis
, Maschio, L.
, Casassa, S.
, Schütz, Martin und Harrison, N. M.
(2011)
Periodic quantum mechanical simulation of the He-MgO(100) interaction potential.
The Journal of Chemical Physics 134 (1), 014706.
Veröffentlichungsdatum dieses Volltextes: 07 Sep 2011 08:28
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.22077
Zusammenfassung
He-atom scattering is a well established and valuable tool for investigating surface structure. The correct interpretation of the experimental data requires an accurate description of the He-surface interaction potential. A quantum-mechanical treatment of the interaction potential is presented using the current dominant methodologies for computing ground state energies (Hartree-Fock, local and ...
He-atom scattering is a well established and valuable tool for investigating surface structure. The correct interpretation of the experimental data requires an accurate description of the He-surface interaction potential. A quantum-mechanical treatment of the interaction potential is presented using the current dominant methodologies for computing ground state energies (Hartree-Fock, local and hybrid-exchange density functional theory) and also a novel post-Hartree-Fock ab initio technique for periodic systems (a local implementation of Moller-Plesset perturbation theory at second order). The predicted adsorption well depth and long range behavior of the interaction are compared with that deduced from experimental data in order to assess the accuracy of the interaction potential. (C) 2011 American Institute of Physics. [doi:10.1063/1.3517868]
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| Dokumentenart | Artikel | ||||||||
| Titel eines Journals oder einer Zeitschrift | The Journal of Chemical Physics | ||||||||
| Verlag: | AMER INST PHYSICS | ||||||||
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| Ort der Veröffentlichung: | MELVILLE | ||||||||
| Band: | 134 | ||||||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 1 | ||||||||
| Seitenbereich: | 014706 | ||||||||
| Datum | 2011 | ||||||||
| Institutionen | Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > PD Dr. Denis Usvyat Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > PD Dr. Denis Usvyat | ||||||||
| Identifikationsnummer |
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| Klassifikation |
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| Stichwörter / Keywords | PLESSET PERTURBATION-THEORY; DENSITY; SYSTEMS; | ||||||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||||||
| Status | Veröffentlicht | ||||||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||||||
| An der Universität Regensburg entstanden | Zum Teil | ||||||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-220770 | ||||||||
| Dokumenten-ID | 22077 |
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