A PSEUDOPOTENTIAL STUDY OF THE TRANSITION METAL HYDRIDES

Author Institution:Using the Das-Wahl Modified Pseudopotential (MPP) approach, MCSCF wave-functions and potential curves for the ground states are obtained for the transition metal hydrides ScH through CuH. For example, the calculated spectroscopic parameters for CuH with expertimental values in brackets are $r_{e} = 1.5 (1.46)$ b, $D_{e} = 2.7 (2.8_{5})$ eV, $\omega_{e} =1836$ (1941) $cm^{-1}, \omega_{e}X_{e} = 38.52 (37.51)$ $cm^{-1}, B_{e} = 7.52, (7.94)$ $cm^{-1} \alpha_{e} = .234 (.256)$ $cm^{-1}$. The results are compared with experimental values and other calculations wherever available