Resumen
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.
Idioma original | Inglés |
---|---|
Páginas (desde-hasta) | 5891-5897 |
Número de páginas | 7 |
Publicación | The Journal of Chemical Physics |
Volumen | 84 |
N.º | 1 |
Estado | Publicada - 1985 |
Áreas temáticas de ASJC Scopus
- Óptica y física atómica y molecular