Quantum mechanics

Spin (aerodynamics)

Pure mathematics

Field (mathematics)

Atomic physics

Quadrupole

Atomic orbital

Thermodynamics

Physics

Dipole

Mathematics

Computational chemistry

Wave function

Chemistry

Electron

The Journal of Chemical Physics

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.

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