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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 and Harrison, N. M.
(2011)
Periodic quantum mechanical simulation of the He-MgO(100) interaction potential.
The Journal of Chemical Physics 134 (1), 014706.
Date of publication of this fulltext: 07 Sep 2011 08:28
Article
DOI to cite this document: 10.5283/epub.22077
Abstract
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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| Item type | Article | ||||||||
| Journal or Publication Title | The Journal of Chemical Physics | ||||||||
| Publisher: | AMER INST PHYSICS | ||||||||
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| Place of Publication: | MELVILLE | ||||||||
| Volume: | 134 | ||||||||
| Number of Issue or Book Chapter: | 1 | ||||||||
| Page Range: | 014706 | ||||||||
| Date | 2011 | ||||||||
| Institutions | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat | ||||||||
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| Classification |
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| Keywords | PLESSET PERTURBATION-THEORY; DENSITY; SYSTEMS; | ||||||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences | ||||||||
| Status | Published | ||||||||
| Refereed | Yes, this version has been refereed | ||||||||
| Created at the University of Regensburg | Partially | ||||||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-220770 | ||||||||
| Item ID | 22077 |
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