Bestimmung des Abschirmtensors der magnetischen Kernresonanz und des Tensors der magnetischen Suszeptibilität durch numerische Berechnung der Stromdichte in der Ladungsverteilung diamagnetischer Moleküle

Determination of the NMR Shielding Tensor and of the Tensor of Magnetic Susceptibility by Numerical Calculation of the Current Density in the Chargedistribution of Diamagnetic Molecules In papers [1] and [2] a semiclassical approach for calculation of the NMR shielding tensor and of the tensor of magnetic susceptibility of diamagnetic molecules was represented by SCHMIEDEL. In this method the equation of continuity for the currents in the electronic cloud induced by an external magnetic field must be solved. In this paper a method of numerical solution of this partial differential equation is developed. The H₂-molecule serves as an example to present the possibilities of this method.