Some One-Electron Properties of H2O and NH3

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Abstract
Several one‐electron properties have been evaluated for H2O and NH3 using ab initio SCF functions. The functions are obtained from the Hartree—Fock—Roothman equations using a minimal Gaussian‐lobe basis. The diamagnetic‐susceptibility tensor, quadrupole‐moment tensor, diamagnetic nuclear shielding tensor at O, N, and H, and the nuclear quadrupole coupling constants for 17O, 14N, and D have been evaluated. These properties have been compared, when possible, with experiment. The total magnetic susceptibility tensor for NH3 and H2O and the diagonal elements (in the principal inertia system) of the absolute nuclear shielding tensor at H and N in NH3 have been estimated by combining the ab initio diamagnetic results with the experimental paramagnetic contributions available from measurements of the rotational magnetic moment and the spin—rotation interaction, respectively.