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Periodic quantum mechanical simulation of the He-MgO(100) interaction potential

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and 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.

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Other URL: http://dx.doi.org/doi/10.1063/1.3517868


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 ...

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Item Type:Article
Date:2011
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Identification Number:
ValueType
DOI:10.1063/1.3517868DOI
Classification:
NotationType
68.35.B-PACS
68.43.BcPACS
68.43.MnPACS
Keywords:ab initio calculations; adsorption; ground states; helium; HF calculations; magnesium compounds; surface potential; surface structure;
Subjects:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Partially
Owner: Universitätsbibliothek Regensburg
Deposited On:07 Sep 2011 08:28
Last Modified:13 Mar 2014 17:57
Item ID:22077
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