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Theoretical study of the calcium dication hydrates |
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| Authors: | R. E. Cachau H. O. Villar E. A. Castro |
| Affiliation: | (1) Division Quimica Teorica, INIFTA, Casilla de Correo 16, Sucursal 4, 1900 La Plata, Argentina;(2) Present address: Fysikalisk-Kemiska Institutionen, Uppsala Universitet, Box 532, S-75121 Uppsala, Sweden;(3) Present address: Life Sciences Division, Molecular Theory Program, Loc 205-40, SRI International, 333 Ravenswood Ave, 94025 Menlo Park, CA, USA |
| Abstract: | Ab initio SCF calculations have been carried out for calcium dication surrounded by 1–4 or 6 water molecules using several basis sets. The structure of the hydrated ions is examined and the hydration energy estimated. The changes in the structure of water within the complex are qualitatively explained in terms of charge transfer and coulombic interactions among the atoms. Finally, the influence of electron correlations is discussed. |
| Keywords: | Hydration Charge transfer Calcium water interactions |
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