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

Ramiro Arratia‐perez, Gulzari L. Malli

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26 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)5891-5897
Number of pages7
JournalJournal of Chemical Physics
Volume84
Issue number10
DOIs
Publication statusPublished - 15 May 1986

Keywords

  • ATOMIC CLUSTERS
  • CHEMICAL BONDS
  • ELECTRONIC STRUCTURE
  • GOLD
  • HYPERFINE STRUCTURE
  • IONIZATION POTENTIAL
  • RELATIVISTIC CORRECTIONS
  • SILVER

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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