A density functional theory analysis of zirconium isotopic fractionation

Reduced partition function ratios (fr) are important in predicting the separation factor (S=forg/faq) for an isotopic exchange reaction. Based on the density functional theory, the effect of hydration on the reduced partition function ratio of zirconium clusters is evaluated in order to better understand the Zr-isotopic fractionation in the aqueous system. The structures and thermodynamic parameters of hydrated zirconium (ionic/neutral) clusters have been determined with B3LYP functional using Gaussian 09 program suite using an effective core potential (ECP) basis set (LanL2DZ) for zirconium and 6-311G++(d,p) for the rest of the atoms