Dirac scatteredâ€�wave calculations for Ag²⁺₃, Au^q+₃, and Au^q+₄ (q=1, 2) clusters

Dirac scatteredâ€�wave (DSW) calculations are presented for the Ag²⁺₃, Au⁺₃, Au²⁺₃, Au⁺₄, and Au²⁺₄ clusters. The results show that relativistic effects in bonding are not negligible for the silver cluster; whereas for the gold clusters these are very significant and lead to appreciable s–d hybridization in the bonding molecular orbitals. Zeeman and hyperfine tensors have been calculated for the Ag²⁺₃, which are in very good agreement with the experimental results. These tensors are also predicted for the Au²⁺₃ cluster. First ionization potentials and excitation energies are predicted for all these cationic clusters using the spinâ€�restricted transition state method. Contour diagrams which clearly reveal the significant relativistic effects in bonding are also presented.