Intermolecular interactions in the (CO2)2, N2-CO2 and CO-CO2 complexes

Abstract

Interaction energies of the most stable structures of the title complexes are calculated using ab initio methods - the supermolecule CCSD(T) and MP4 methods and aug-cc-pVXZ (X=D, T, Q) basis sets extended by a set of midbond functions centered in the middle of the intermolecular bond. Geometrical parameters for these structures are in very good agreement with experimental data.

Keywords

• Van der Waals complexes
• Interaction energy
• CCSD(T)