On the importance of f functions and 3d electron correlation effects in the bonding in Cu2.
01 January 1985
In this study we have used both multireference configuration interaction (CI) and many-body perturbation theoretical procedures to study the bonding in the ground 1sigma(+)(g) state of Cu2. It is found that restricted CI c calculations which have been used in previous studies are inadequate for describing the bonding in this system.