On the electronic structure and spectroscopy of the ScN molecule

The potential energy curves are calculated for the 10 low-lying electronic states of the ScN molecule. The electronic structure and bonding have been elucidated through the CIPSI method. We also report detailed equilibrium data for these states. The states that correlate with the 3d(1)4s(2) configuration are found weakly bound, and those correlating with the 3d(2)4s(1) configuration are more strongly bound. The bonding in the X-1 Sigma(+) ground state arises mainly from the 3d(2)4s(1) configuration with a little mixture of the 3d(3) configuration of Sc. Our proposed potential curves and derived spectroscopic constants are analyzed and connected with the observed perturbations in the emission spectrum of SON. (C) 1998 Elsevier Science B.V.