Perturbed Hartree—Fock Calculations. V. Magnetic Properties of the BH Molecule

Abstract

The 11B1H molecule of Σ+ 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 C B=496 kc/sec and C H=−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 C H=−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.