Spectroscopic and electronic structure of the CuIn, AgIn, CuGa and AgGa diatomics

Electronic, geometrical and spectroscopic properties of heteronuclear CuIn, AgIn, CuGa and AgGa diatomics have been investigated employing LCGTO-MP-LSD method. For all the molecules the ground state has been found to be the 1Σ one followed by 3Π, 1Π and 3Σ low-lying electronic state respectively. The geometric and electronic parameters are in reasonable agreement with the available experimental data. The chemical bond in the molecules has a single bond character due to the valence bond couplings between the Cu 4s (or Ag 5s) and the Ga 4p (or In 5p) electrons. (orig.)