Dirac scattered-wave calculations for Ag3 2+, Au 3 q+, and Au4 q+ (q=1,2) clusters

Ramiro Arratia-Perez, Gulzari L. Malli

Resultado de la investigación: Contribución a una revistaArtículo

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 originalInglés
Páginas (desde-hasta)5891-5897
Número de páginas7
PublicaciónThe Journal of Chemical Physics
Volumen84
N.º1
EstadoPublicada - 1985

Áreas temáticas de ASJC Scopus

  • Óptica y física atómica y molecular
  • Química física y teórica
  • Física y astronomía (todo)

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