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Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison
Ruth Martinez-Casado,Giuseppe Mallia
Chemical Communications Pub Date : 09/28/2011 00:00:00 , DOI:10.1039/C1CC14623H
Abstract

Second order Rayleigh Schrödinger perturbation theory is applied to calculate the correlation energy contribution to the London dispersion interaction to approximate the interaction of the He and Ne with the MgO(100) surface; single particle orbitals using either Hartree–Fock theory or hybrid-exchange density functional theory are used as the reference state.

Graphical abstract: Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison
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