Dirac scattered-wave calculations for Ag2+3, Auq+3, and Auq+4 (q=1, 2) clusters

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Abstract
Dirac scattered‐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 spin‐restricted transition state method. Contour diagrams which clearly reveal the significant relativistic effects in bonding are also presented.

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