First-Principles Investigation of the Early 3d Transition Metal Diatomic Chlorides and Their Ions, ScCl0,±, TiCl0,±, VCl0,±, and CrCl0,±

Abstract

The titled molecular species have been studied by ab initio multireference and coupled-cluster methods in conjunction with large correlation consistent basis sets. A total of 71 MCl, 13 MCl(+), and 9 MCl(-) states, M = Sc, Ti, V, Cr, have been examined. We report total energies, dissocation energies, spectroscopic parameters, and full potential energy curves. Most of our results are presented for the first time in the literature, whereas the general agreement with available experimental data can be considered as quite good.