A Density Functional Theory Study of the Cu⁺ · O₂ and Cu⁺ · N₂ Adducts
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 kc...
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| Format: | article |
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2011
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| Online Access: | http://hdl.handle.net/11073/25055 |
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