Ab initio and DFT study of Lu3+ hydration

摘要

An ab initio study of the molecular geometry and stability of Lu(H2O)(n)(3+) (n = 1-9) clusters at the restricted Hartree-Fock (RHF) and density functional theory (DFT) levels is reported. The results obtained indicate that in aqueous solutions, the Lu3+ ion can be exist in both octa- and nonahydrated species.