SCF MO LCGO studies on hydrogen bonding. The system (H2OHOH2)(+)

Parts of the energy surface of the system (H2OHOH2)(+) are studied within the SCF MO LCGO framework, using a gaussian basis set to approximate the wavefunction. The minimum energy geometry is found to have a linear, symmetric hydrogen bond with an equilibrium oxygen-oxygen distance of d(OO) = 2.39 angstrom and a binding energy relative to the systems H2O and H3O+ of B = 32.24 kcal/mole (experimental value: B = 36 kcal/mole).