A theoretical study of Na(H2O)+n (n=1–4)

Abstract

The successive H₂O binding energies of Na(H₂O)⁺_n are in excellent agreement with experiment and are rather insensitive to electron correlation since the bonding is predominantly electrostatic. A point‐charge model shows that changes in the successive binding energies are due primarily to ligand–ligand repulsion. Vibrational frequencies and infrared intensities are determined for Na(H₂O)⁺_n (n=1–4) at the self‐consistent‐field and second‐order Mo/ller–Plesset levels of theory to facilitate experimental study of these ions.