Dirac scattered-wave (DSW) calculations are presented for the Ag 32+, Au3 +, Au3 +, Au4 +, and Au4 + 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 Ag 3 2+, which are in very good agreement with the experimental results. These tensors are also predicted for the Au 3 2+ 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.
|Number of pages||7|
|Journal||The Journal of Chemical Physics|
|Publication status||Published - 1985|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)