Theoretical determination of the nuclear spin–spin coupling tensors in NH−2, NH+4, BH−4 molecular ions

Abstract

Coupled Hartree–Fock perturbation theory has been employed to evaluate the nuclear spin–spin coupling constants between geminal hydrogen and directly bonded X, H atoms. Full tensor matrices have been calculated ab initio, adopting SCF wave functions of near Hartree–Fock quality, determining the average trace and the anisotropy. The results are discussed and compared with those reported for similar systems and with corresponding experimental results.