Combining rule for interaction energies of the (CO2)2, (N2)2 and CO-N2 complexes

Abstract

The relationship between interaction energies of the most stable structures of the (CO)(2) , (N-2)(2) and CO-N-2 complexes is investigated using the supermolecule CCSD(T) and MP4 methods and aug-cc-pVXZ (X = D,T,Q) basis sets extended by a set of midbond functions centred in the middle of the intermolecular bond. A simple combining rule for interaction energies of this triad of clusters is proposed.

Keywords

• Interaction energy
• weak intermolecular complexes
• CCSD(T) method
• MP4 method
• combining rule.