Browsing by Subject "Gas Separation"
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A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts
(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. ...