A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts

Abstract

The geometries and harmonic vibration frequencies of the Cu⁺·O₂ and Cu⁺ ·N₂ are determined by various density functional theory (DFT) methods employing different basis sets. The potential energy surfaces (PES) are examined. The Cu⁺·O₂ adduct exhibits a bent structure with a binding energy of 12.4 kcal mol⁻­¹, whereas Cu⁺·N₂ exhibits a linear configuration with a binding energy of 23.5 kcal mol⁻¹. The binding energy values for the two adducts agree well with the available published experimental and theoretical data and hence are reliable.