Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison |
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| Authors: | Martinez-Casado Ruth Mallia Giuseppe Harrison Nicholas M |
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| Affiliation: | Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington, London, SW7 2AZ, UK. r.martinezcasado@imperial.ac.uk |
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| Abstract: | Second order Rayleigh Schr?dinger 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. |
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