On the interaction in the water–carbon dioxide complex

Abstract

The interaction in the water–carbon dioxide complex was investigated. The interaction energies for the water–carbon dioxide complex in the regions close to the global and local minima were evaluated using MP2, CCSD and CCSD (T) methods. The SIMPER-P method was then applied to the MP2 interaction energies for characteristic orientations and the extrapolation of the interaction energy was carried out. The total interaction energies estimated using MP2 and SIMPER-P methods were analyzed component-wise using intermolecular perturbation theory and in terms of monomer properties.