Abstract
The geometries and harmonic vibration frequencies of the Cu+ center dot O-2 and Cu+ center dot N-2 are determined by various density functional theory (DFT) methods employing different basis sets. The potential energy surfaces (PES) are examined. The Cu+ center dot O-2 adduct exhibits a bent structure with a binding energy of 12.4 kcal mo1(-1), whereas Cu+ center dot N-2 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.