Issue 42, 2011
From the journal:

Chemical Communications

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

Ruth Martinez-Casado,*a   Giuseppe Malliaa  and  Nicholas M. Harrisonab  

* Corresponding authors

a Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington, London, UK
E-mail: r.martinezcasado@imperial.ac.uk

b Daresbury Laboratory, Daresbury, Warrington, UK

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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Article information

DOI
https://doi.org/10.1039/C1CC14623H
Article type
Communication
Submitted
28 Jul 2011
Accepted
09 Sep 2011
First published
28 Sep 2011

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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