An ab initio study of the molecular geometry and stability of La(H 2 O) n 3ϩ (n ϭ 8 -9) clusters at the restricted Hartree-Fock and second-order Møller-Plesset levels is reported. The results obtained indicate that in aqueous solutions, the La 3ϩ ion is primarily 9-coordinate. The most popular DFT functionals were tested to calculated the dimensions of the La(H 2 O) 9 3ϩ aqua ion.

An ab initio study of the molecular geometry and stability of Y(H2O) 3+italicn (n = 1–10) clusters at the restricted Hartree–Fock (RHF) and second‐order Møller–Plesset (MP2) levels is reported. The results obtained indicate that in aqueous solutions, the Y3+ ion is primarily 8‐coordinate. The most popular DFT functionals were tested to calculate the dimensions of the Y(H2O) 3+8 aqua ion. It was found that SVWN5, SPL, BHandH, B3P86, and PBE1PBE functionals give the closest results to the experimental YO distance. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

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