DFT study of ceric subgroup Ln(H 2 O) 9 3+ aqua ions

A B3P86 density functional theory study of the molecular geometry, Mulliken charges of lanthanide atom, isotropic Fermi contact couplings, and electron spin density of Ln(H 2 O) (Ln = CeGd) aqua ions is reported. The present results indicate that the Ce 3+ , Pr 3+ , and Nd 3+ ions in aqueous solutions are nonahydrated, the Sm 3+ and Eu 3+ ions can be exist in octa‐ and nonahydrated species, which are in dynamical equilibrium, the Gd 3+ ions are believed to present as octahydrated species. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011