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

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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Details

Item typeArticle
Journal or Publication TitleThe Journal of Chemical Physics
Publisher:AMER INST PHYSICS
Place of Publication:MELVILLE
Volume:134
Number of Issue or Book Chapter:1
Page Range:014706
Date2011
InstitutionsChemistry 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
Identification Number
ValueType
10.1063/1.3517868DOI
Classification
NotationType
68.35.B-PACS
68.43.BcPACS
68.43.MnPACS
KeywordsPLESSET PERTURBATION-THEORY; DENSITY; SYSTEMS;
Dewey Decimal Classification500 Science > 540 Chemistry & allied sciences
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgPartially
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-220770
Item ID22077

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