LAUSR

Abstract The QMCF simulation method has been performed to investigate the dynamics and solvation structure of Rb+ in aqueous ammonia. The LANL2DZ-ECP basis set was used for the ion and DZP (Dunning) for ligands, while the Hartree-Fock (HF) theory was applied to calculate the interaction between molecules. The radial distribution function (RDF) shows that there was only one solvation shell observed at a distance of 2.6 A to 4.16 A, with an average coordination number of 7 and dominantly by water ligand. Ion Rb+ prefers to be hydrated than solvated by ammonia. The MRT of the first solvation shell of 1.5 ps confirms a rapid mobility of ligands. The NBO analysis of ion-ligand affirms a weak electrostatic interaction and dominantly by the charge donor from the LP orbital of ligands to the LP* orbital of the ion.