Ab initio and DFT study of Y3+ hydration

摘要

An ab initio study of the molecular geometry and stability of Y(H2O)(n)(3+) (n = 1-10) clusters at the restricted Hartree-Fock (RHF) and second-order Moller-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)(8)(3+) aqua ion. It was found that SVWN5, SPL, BHandH, B3P86, and PBE1PBE functionals give the closest results to the experimental Y-O distance. (c) 2006 Wiley Periodicals, Inc.