Magnetic Properties of AlH and N2 from Coupled Hartree–Fock Theory

The magnetic susceptibility and nuclear magnetic shielding in AlH and N2 have been calculated using coupled Hartree–Fock theory. The perpendicular component of the AlH susceptibility tensor is predicted to be positive, i.e., paramagnetic. Thus, AlH becomes a second example, in addition to BH, of a gas-phase molecule which has a component which should exhibit the phenomenon of temperature-independent paramagnetism. Results for N2 yield a total susceptibility within 5% of the experimental value. Although the nitrogen nucleus is correctly predicted to be antishielded, the quantitative agreement of the shielding with experiment is not as good as has previously been obtained from coupled Hartree–Fock calculations on other diatomics.