Calculation of One-Electron Properties for the Formaldehyde Molecule with the LCAO MO SCF Function of Foster and Boys

Abstract

Using the approximate molecular orbital wavefunction of Foster and Boys, we have calculated the expectation values of 12 one-electron operators: diamagnetic susceptibility, dipole moment, proton diamagnetic shielding, electric-field-gradient tensor components at the oxygen and deuteron nuclei, and forces at the oxygen, carbon, and hydrogen nuclei. Several methods for evaluating the molecular integrals for these various one-electron operators were employed. Since the one-electron operators sample the electronic distribution differently in various regions of the molecule, the calculation of these molecular properties should provide a critical test of the accuracy of the predicted charge distribution. Some of the results are in fairly good agreement with experiment, but many are off by a factor of 2 or more.