Dawoud, Jamal N.; Fasfous, Ismail I.; Majdalawieh, Amin (De Gruyter, 2011)
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. ...