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

Ramiro Arratia‐perez, Gulzari L. Malli

Resultado de la investigación: Contribución a una revistaArtículo

26 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)5891-5897
Número de páginas7
PublicaciónJournal of Chemical Physics
Volumen84
N.º10
DOI
EstadoPublicada - 15 may 1986

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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