Charge transfer potentials short-range interactions

Density functional theory (DFT) has emerged as a powerful technique for the solution of the Schrodinger equation at affordable computational costs. Several groups have used DFT to address the effect of electron correlation in ion-water systems. Combariza and Kestner studied short-range interactions and charge transfer in mono and tri-hydrates of Li", Na", F, and CF. The accuracy of their DFT predictions was assessed by comparing electron affinity and atomic polarizability to experimental values. Small water and ion-water clusters were also analyzed and compared to those predicted by effective potentials in MD simulations. 

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