Nuclear Magnetic Shielding in Molecules: Hydrogen Molecule

Abstract

A method for calculating the nuclear magnetic shielding in molecules has been developed using valencebond or LCAO type molecular orbitals. The perturbation of the molecular wave function due to a steady magnetic field is derived by solving the first‐order perturbation equation. The method has been applied to the calculation of proton shielding in hydrogen molecule with the Wang function. The value of σ^p=—0.55× 10^—5 is in good agreement with the value of —0.56×10^—5 derived by Ramsey from the experimental value of the spin‐rotational coupling constant in hydrogen molecule.