SCF MO LCGO studies on hydrogen bonding. The water dimer

The energy surface of dimeric water is studied for the linear and bifurcated geometries within the SCF MO LCGO framework, using a Gaussian basis set to approximate the wavefunction. The minimum energy geometry of dimeric water is found to be linear with a hydrogen bond distance of 2.0+angstrom and a binding energy of 4.84 kcal/mole (experimental 5.0 kcal/mole). The dipole moment was computed to be -1.69 au.