SCF MO LCGO studies on the hydration of ions: The systems H+H2O,Li+H2O,and Na+H2O

The energy surfaces of the systems LiOH ₂ ⁺ and NaOH ₂ ⁺ are studied for a number of different geometries within the SCF MO LCAO framework, using a gaussian basis set to approximate the wavefunction. In the minimum energy geometry of both systems the positive ion is bound to the oxygen atom of the water molecule. The computed binding energies and bond distances are: B ^SCF(LiOH ₂ ⁺ ) = 36.0 kcal/mole, d(LiO) = 3.57 a.u., and B ^SCF(NaOH ₂ ⁺ ) = 25.2 kcal/mole, d(NaO) = 4.23 a.u., resp. The results are compared with those of H₃O⁺ and discussed in view of ion-solvent interaction in aquous solutions.It is a pleasure to thank our technical staff for the careful preparation of the input for the programs and for its enthusiastic and skilful assistance in running the computer.