The method of increments - applied to the adsorption energy of physisorbed molecules on surfaces

Beate Paulus

Freie Universität Berlin, Institut für Chemie und Biochemie, Berlin, Germany

The method of increments for the correlation energy in solids is based on the expansion of the correlation energy in terms of localized orbital groups. Any size-extensive correlation method like coupled cluster can be used for the correlations, the Hartree-Fock treatment is performed for the extended systems. The method of increments is now extended to adsorption processes on surfaces. The standard density functional methods have their difficulties with describing dispersion forces, especially the long-range van der Waals interactions and therefore there is a need of highly accurate results especially for physisorbed systems. Here we want topresent as application the adsorption of CO, N2O, NO and metallic atoms on ionic surfaces, H2S and H2O on graphene as example for a purely van der Waals bound system and preliminary results for metallic surfaces like the adsorption of Xe on magnesium.

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