Calculated electric dipole moment of NiH X2Delta

A calculated dipole moment of 2.39 D at R sub e = 2.79 a sub 0 is reported, obtained from complete active space SCF/configuration interaction calculations plus one natural orbital iteration. The calculation is in good agreement with the experimental value of 2.4 + or - 0.1 D measured for the lowest vibrational level. In agreement with Gray et al. (1985), it is found that the dipole moment is strongly correlated with the 3d electron population; the good agreement with experiment thus provides verification of the mixed state model of NiH. It is concluded that the electric dipole moment of NiH is a sensitive test of the quality of the NiH wave function.