PROTON MAGNETIC SHIELDING IN MOLECULES

Author Institution: Department of Chemistry, Carnegie Institute of Technology“A simplified method is described for calculation of proton shielding in molecules, in which molecular wave functions are constructed from gauge invariant atomic orbitals. The method is applied to the hydrogen molecule in simple LCAO MO description, and the total nuclear shielding constant is computed to be $3.2 \times 10^{-5}$ Applications of the method to the hydrogen halides are discussed.