THE EFFECT OF HYDRATION ON THE MOLECULAR CHARGE-DISTRIBUTION OF CATIONS - AN AB-INITIO SCRF STUDY

A theoretical study of the changes in the charge distribution of a ser ies of small cations due to the polarization effect of water is presen ted. The results, which are obtained from high-level ab initio self-co nsistent reaction field calculations, show the complexity of the solve nt effect on the electron distribution of cations. The polarization ef fect of water on the charge redistribution for cations is smaller than that for anions and neutral molecules, but it is still significant fo r some systems.