Insights into the structures,energetics,and vibrations of aqua-rubidium(l) complexes:Ab Initio study

摘要

We have carried out ab initio and density functional theory calculations of hydrated rubidium cations.The calculations involve a detailed evaluation of the structures,thermodynamic properties,and IR spectra of several plausible conformers of Rb~+(H_2O)_(n=1_8) clusters.An extensive search was made to find out the most stable conformers.Since the water-water interactions are important in hydrated Rb~+ complexes,we investigated the vibrational frequency shifts of the OH stretching modes depending on the number of water molecules and the presence/absence of outer-shell water molecules.The predicted harmonic and anharmonic vibrational frequencies of the aqua-Rb~+ clusters reflect the H-bonding signature,and would be used in experimental identification of the hydrated structures of Rb~+ cation.