Spin-Generalized SCF Wavefunctions for H2O, OH, and O

Abstract

Wavefunctions from spin‐generalized SCF calculations using the GF method, are reported for H₂O, OH, and O. Three different basis sets are examined for each of these systems. The shapes and angles between the localized GF orbitals are described in some detail. It is shown that the resulting GF orbitals change in a chemically reasonable manner as we proceed from O to OH to H₂O. The dipole and quadrupole moments, electric fields, field gradients, densities, and potentials are reported for the GF wavefunctions.