Aqueous Micro-hydration of Na + (H 2 O) n=1-7 Clusters: DFT Study

Abstract

Sodium ion micro-solvated clusters, [Na(H 2 O) n] + , n = 1-7, were completed by (DFT) density functional theory at B3LYP/6-311+G(d,p) level in the gaseous phase. At the ambient situation, the four, five and six micro-solvated configurations can convert from each other. The investigation of the sequential water binding energy on Na + obviously indicates that the influence of Na + on the neighboring water molecules goes beyond the first solvation layer with the hydration number of 5. The hydration number of Na + is 5 and the hydration space (r Na-O ) is 2.43 Å. The current study displays that all our simulations have an brilliant harmony with the diffraction result from X-ray scattering study. The vibration frequency of H 2 O solvent was also determined. This work is important for additional identification of the Na + (H 2 O)n clusters in aqueous medium.