A THEORETICAL-STUDY OF NA(H2O)N+ (N = 1-4)

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 Moller-Plesset levels of theory to facilitate experimental study of these ions.