THE NUCLEAR MAGNETIC SHIELDING AND SPIN-ROTATION CONSTANTS OF THE HYDROGEN MOLECULE

The variation-perturbation method, employing an explicitly correlated basis set in the form of Gaussian functions with exponential correlati on factors, has been used to calculate the paramagnetic component of t he nuclear magnetic shielding and the electronic contribution to the s pin-rotation constant for the hydrogen molecule in its ground state. T he diamagnetic components of the shielding tensor have also been compu ted. The computations have been performed for three internuclear dista nces in the vicinity of equilibrium. A comparison of the calculated qu antities, which are of high accuracy, with the experimental data revea ls a small but significant discrepancy between theory and experiment.