The magnetic susceptibility of BH

Abstract

The magnetic susceptibility of the BH molecule is calculated using large configuration interaction wave functions for the ¹Σ⁺ ground electronic state. The paramagnetic contribution to the susceptibility is determined in a sum over states where the set of Π configurations is restricted to ?400. BH is again found to be paramagnetic but with magnitude substantially reduced from coupled Hartree–Fock and multiconfiguration coupled Hartree–Fock perturbation results. The best configurational interaction calculations gave values of 5.984 and −3.279 (in parts per million cgs) for the susceptibility when the gauge origin was taken to be the B and the H nuclei, respectively.