Perturbed Hartree-Fock calculations. V. Magnetic properties of the BH molecule

Abstract

The 11B1H molecule of ∑+ symmetry is predicted, on the basis of perturbed Hartree-Fock calculations in which the origin is chosen at the B nucleus, to have a magnetic susceptibility of 18.16 ppm (paramagnetic!), a rotational magnetic moment of -8.17 μN, shielding constants at B of -264 ppm and at H of 22.6 ppm, and spin rotation constants of CB = 496 kc/sec and CH= -8.5 kc/sec. When the origin is shifted to H, only the values of H shielding (17.6 ppm) and the spin-rotation constant CH=-25.3 kc/sec are substantially different. Abbreviation of the ground-state wavefunction to the minimum basis set is shown to produce errors as high as 50% in the calculated magnetic properties.