First-principles investigation of the early 3d transition metal diatomic chlorides and their ions, ScCl(0,+/-), TiCl(0,+/-), VCl(0,+/-), and CrCl(0,+/-).
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.
Kardahakis
Stavros
S
Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, P.O. Box 64 004, 15710 Zografou, Athens, Greece.
Mavridis
Aristides
A