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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.

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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:6 January 2011
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Identification Number:
ValueType
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:Yes
Owner: Martin Schnabl
Deposited On:23 Oct 2012 06:32
Last Modified:13 Mar 2014 19:19
Item ID:26516
Owner Only: item control page
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