The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides

We present the results of an ab initio study of the molecular Zeeman properties—that is, the magnetizabilities, rotational g tensors, and electric quadrupole moments—for BX3 (X = F, Cl, Br, I) within Hartree–Fock and density-functional theories. Basis-set convergence is ensured by the use of large basis sets of London atomic orbitals. Calculated trends are discussed and comparisons are made with available experimental data.