Modellrechnungen zur Solvatation einatomiger Ionen (LCAO-MO-Untersuchungen von Molekülstrukturen VIII)

Hydrates of the ions Li⁺, Na⁺, Be²⁺, F^- and Cl^- with coordination numbers 1, 2, 4, 6 and 8 and up to three shells of water molecules were calculated with the CNDO/2 method. The strength of the hydrogen bond in the outer shells is determined largely by the charge transfer from the central ion to the ligands. In the third hydration shell of the F^- ion the average binding energy is almost the same as in pure water clusters. In the case of Li⁺ the influence of the ion reaches one shell further. For both ions the coordination number 6 is the most favourable one.