Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schuetz, M. and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He-MgO(100) interaction potential. JOURNAL OF CHEMICAL PHYSICS, 134 (1): 014706. ISSN 0021-9606, 1089-7690
Full text not available from this repository. (Request a copy)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 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]
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PLESSET PERTURBATION-THEORY; DENSITY; SYSTEMS; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 29 Jun 2020 05:19 |
| Last Modified: | 29 Jun 2020 05:19 |
| URI: | https://pred.uni-regensburg.de/id/eprint/21400 |
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