title: Periodic quantum mechanical simulation of the He-MgO(100) interaction potential.
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 Mo̸ller-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.
authors.affiliation: Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington London SW7 2AZ, United Kingdom. r.martinezcasado@imperial.ac.uk
authors.forename: R
authors.initials: R
authors.lastname: Martinez-Casado
authors.forename: G
authors.initials: G
authors.lastname: Mallia
authors.forename: D
authors.initials: D
authors.lastname: Usvyat
authors.forename: L
authors.initials: L
authors.lastname: Maschio
authors.forename: S
authors.initials: S
authors.lastname: Casassa
authors.forename: M
authors.initials: M
authors.lastname: Schütz
authors.forename: N M
authors.initials: NM
authors.lastname: Harrison
mesh_terms: D006371:Helium / Q000737:chemistry*; D008277:Magnesium Oxide / Q000737:chemistry*; D011789:Quantum Theory; D013499:Surface Properties
chemical_list: D006371:Helium; D008277:Magnesium Oxide