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Issue 42, 2011
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Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison

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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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Publication details

The article was received on 28 Jul 2011, accepted on 09 Sep 2011 and first published on 28 Sep 2011


Article type: Communication
DOI: 10.1039/C1CC14623H
Citation: Chem. Commun., 2011,47, 11630-11632
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    Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison

    R. Martinez-Casado, G. Mallia and N. M. Harrison, Chem. Commun., 2011, 47, 11630
    DOI: 10.1039/C1CC14623H

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