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 Møller-Plesset levels of theory to facilitate experimental study of these ions. © 1991 American Institute of Physics.