Covalency and energy properties of inter-molecular interaction between ozone and N2, CO monomers

Abstract

First principle calculations were performed on the structures, energy properties, and covalent character of weak inter-molecular interactions of O₃…CO, O₃…OC and O₃…N₂ dimers. SAPT analysis demonstrates the importance of dispersion energies with contributions to the total inter-molecular interaction energies of 47–61%; and the electrostatic energies show increasing importance for the enhanced inter-molecular interactions with contributions of about 31–41%. Within the frame of AIM theory, dual parameters at bond critical points (BCP), Laplacian and energy density values, indicate the noncovalent regime of weak inter-molecular interactions. Meanwhile, values of ELF and -G/V ratio confirm the non-covalent character. Quantitative results given by NRT show “zero” covalent contributions. Furthermore, analysis of delocalization index (DI) shows negligible shared electrons by the inter-molecular interaction atomic pair basins.