Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 1, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3517868
Keywords
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Funding
- Royal Society
- EPSRC [EP/F067496]
- Office of Science and Technology through EPSRC
- EPSRC [EP/F067496/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F067496/1] Funding Source: researchfish
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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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