Spin-Generalized SCF Wavefunctions for H2O, OH, and O
Steven L. Guberman, William A. Goddard III
1970J. Chem. Phys., 53(5), 1803-181424cited
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.
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Guberman, S. L. & III, W. A. G. (1970). Spin-Generalized SCF Wavefunctions for H2O, OH, and O. *J. Chem. Phys.*, *53*(5), 1803-1814. https://doi.org/10.1063/1.1674258