Calculated electric dipole moment of NiH X 2Δ.

A calculated dipole moment of 2.39 D is reported for the X 2Δ state of NiH (based on extensive CASSCF/CI calculations). The computed dipole moment is found to be a sensitive function of the 3d population of the wave function; thus, the excellent agreement with the experimental dipole moment, 2.4±0.1 D, provides strong confirmation of the mixed state character of NiH (computed 3d population of 8.66 electrons). [ABSTRACT FROM AUTHOR]