Magnetic Properties of Polyatomic Molecules. II. Proton Magnetic Shielding Constants in H2O, NH3, CH4, and CH3F

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Abstract
Proton magnetic shielding constants in H2O, NH3, CH4, and CH3F molecules have been evaluated by the perturbed HF scheme, by employing extended basis sets of Slater orbitals. Explicit formulas for both diamagnetic and paramagnetic contributions to the observable are given, for a gauge transformation corresponding to any change of the origin of the external vector potential. The calculated results are in fairly good agreement with the experimental data, when the chosen gauge is coincident with the central nucleus of the molecule.