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: Article

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

Huella dactilar

Tensors
relativistic effects
Ionization potential
Excitation energy
Molecular orbitals
Potential energy
Silver
Gold
tensors
ionization potentials
molecular orbitals
diagrams
silver
gold
excitation
energy

ASJC Scopus subject areas

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

Citar esto

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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.",
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year = "1985",
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Dirac scattered-wave calculations for Ag3 2+, Au 3 q+, and Au4 q+ (q=1,2) clusters. / Arratia-Perez, Ramiro; Malli, Gulzari L.

En: The Journal of Chemical Physics, Vol. 84, N.º 1, 1985, p. 5891-5897.

Resultado de la investigación: Article

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T1 - Dirac scattered-wave calculations for Ag3 2+, Au 3 q+, and Au4 q+ (q=1,2) clusters

AU - Arratia-Perez, Ramiro

AU - Malli, Gulzari L.

PY - 1985

Y1 - 1985

N2 - 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.

AB - 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.

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