Perturbed Hartree—Fock Calculations. II. Further Results for Diatomic Lithium Hydride

Abstract

The previous calculations for the susceptibility and shielding of lithium hydride are extended and refined. It is shown that the basis sets for the first-order wavefunction are invariant under small variations of the other parameters and that the basis sets used in the final calculations are essentially complete. Results from calculations at three internuclear distances have yielded vibrational corrections. The computed rotational magnetic moment is —0.667 nuclear magnetons, and the computed spin rotational constants of lithium and hydrogen are +9.45 and —9.38 kc/sec, respectively, in substantial agreement with experiment. The method is also applied to the perpendicular component of the electric polarizability, which has a calculated value of 4.063 Å3.