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Electron correlation contribution to the physisorption of CO on MgF₂(110)

Hammerschmidt, Lukas and Müller, Carsten and Paulus, Beate – 2012

We have performed CCSD(T), MP2, and DF-LMP2 calculations of the interaction energy of CO on the MgF(2)(110) surface by applying the method of increments and an embedded cluster model. In addition, we performed periodic HF, B3LYP, and DF-LMP2 calculations and compare them to the cluster results. The incremental CCSD(T) calculations predict an interaction energy of E(int) = -0.37 eV with a C-down orientation of CO above a Mg(2+) ion at the surface with a basis set of VTZ quality. We find that electron correlation constitutes about 50% of the binding energy and a detailed evaluation of the increments shows that the largest contribution to the correlation energy originates from the CO interaction with the closest F ions on the second layer.

Title
Electron correlation contribution to the physisorption of CO on MgF₂(110)
Author
Hammerschmidt, Lukas and Müller, Carsten and Paulus, Beate
Date
2012
Identifier
DOI: 10.1063/1.3697867
Source(s)
Citation
J. Chem. Phys. 2012, 136, 124117