Abstract
The CNDO/2 quantum chemical method has been used to investigate the hydration of the rare earth ions. The results show that variation of the hydration energy of the first hydration sphere increases monotonically from La to Nd and from Tb to Lu. However, from Nd to Tb this trend is reversed. The fractional hydration numbers of the intermediate rare earth ions (Pm, Sm, Eu and Gd) are evaluated. For Pm, N = 8.76; for Sm, N = 8.53; for Eu, N = 8.33 and for Gd, N = 8.13. The more probable configurations for the hydrated ions with different coordination number are presented. The interactions in the first hydration sphere and the secondary hydration sphere, as well as the effect of the secondary sphere on the physical and chemical properties of the aqueous solution, are also discussed.
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