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) 3þ 9 (Ln ¼ CeAGd) aqua ions is reported. The present results indicate that the Ce 3þ , Pr 3þ , and Nd 3þ ions in aqueous solutions are nonahydrated, the Sm 3þ and Eu 3þ ions can be exist in octa-and nonahydrated species, which are in dynamical equilibrium, the Gd 3þ ions are believed to present as octahydrated species.

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