Variational Calculation of the Nuclear Magnetic Shielding of the Proton

Abstract

A variational method employing the unperturbed ground‐state wave function for the molecule is used to calculate the shielding of the proton in the hydrogen and hydrogen halide molecules. Surprisingly good results are obtained in view of the approximations employed in the calculation. The computations show that the shielding depends on the ionic character of the bond, the bond distance, and the number of electrons on the atom to which the hydrogen is bonded.