The binding energies of Cu+–(H2O)n and Cu+–(NH3)n (n=1–4)

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Abstract
The successive binding energies of up to four H2O and NH3 ligands to Cu+ are computed at the self‐consistent‐field and modified coupled‐pair functional levels. The most stable structures are those where all ligands are equivalent. Replacing Cu+ by a point charge gives binding energies that are in good agreement with ab initio and experimental results, and is consistent with bonding that is largely charge dipole in nature. About two‐thirds of the large reduction in ligand binding energy between the second and third ligand is due to ligand–ligand repulsion, while one‐third is due to increased metal–ligand repulsion resulting from a loss of sdσ hybridization. The first and second ligand binding energies increase substantially at the correlated level due to an improved description of sdσ hybridization.