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

Ramiro Arratia-Perez, Gulzari L. Malli

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)5891-5897
Number of pages7
JournalThe Journal of Chemical Physics
Volume84
Issue number1
Publication statusPublished - 1985

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

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