Eichinvariante Berechnung des Diamagnetismus und der chemischen Verschiebung, 2. Mitt.: Berechnung magnetischer Daten von zweiatomigen Molekülen auf der Grundlage lokalisierter Orbitale

Expressions are derived for the decomposition of tensorial properties into additive increments.In the second part of the paper calculations of _H andC_H for LiH and of the susceptibilities for Li₂, BH, HF, CO, F₂, and LiF are presented. The contributions of the various LMO's to , ^P andg-values are discussed. The results are compared to those obtained from coupledHF-perturbation theory and to experimental values where available. The values for are in good agreement with the experiment and—except for BH—with theHF-perturbation theory, however deviations are found in some molecules for andg-values and traced back to specific electronic features.