Electronic structure of diatomic metals Cu2, Cu2 + and Ag2, Ag2

The electronic structure of the dimers Cu 2 and Ag 2 and of their positive ions Cu 2 + and Ag 2 + is investigated by ab initio LACO-MO-SCF calculations; to perform these computations the gaussian basis sets for transition metals recently proposed by Hyla-Krypsin et al., first contracted as suggested by the authors, then with other segmentation schemes, are used. A good description of molecular orbitals and other molecular properties is achieved. The results indicate also that medium-size basis sets can be successfully used in molecular computations, provided that the optimization is properly performed.