Bonding in the octahedral Au62+ cluster

Ramiro Arratia-Perez, Gulzari L. Malli

Resultado de la investigación: Article

20 Citas (Scopus)

Resumen

Dirac scattered-wave (DSM) calculations are presented for the octahedral Au62+ cluster. The results indicate that the non-relativistic description of chemical bonding is unrealistic, since there is significant s-d hybridization in the bonding molecular orbitals, due to relativistic effects. The calculated value of the splitting (1.93 eV) of the valence d̃ band is in good agreement with the experimentally observed splitting of 1.8 eV in similar gold-phosphine clusters.

Idioma originalEnglish
Páginas (desde-hasta)143-148
Número de páginas6
PublicaciónChemical Physics Letters
Volumen125
N.º2
DOI
EstadoPublished - 28 mar 1986

Huella dactilar

phosphine
Molecular orbitals
relativistic effects
phosphines
Gold
molecular orbitals
gold
valence

ASJC Scopus subject areas

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

Citar esto

Arratia-Perez, Ramiro ; Malli, Gulzari L. / Bonding in the octahedral Au62+ cluster. En: Chemical Physics Letters. 1986 ; Vol. 125, N.º 2. pp. 143-148.
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Bonding in the octahedral Au62+ cluster. / Arratia-Perez, Ramiro; Malli, Gulzari L.

En: Chemical Physics Letters, Vol. 125, N.º 2, 28.03.1986, p. 143-148.

Resultado de la investigación: Article

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AU - Malli, Gulzari L.

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N2 - Dirac scattered-wave (DSM) calculations are presented for the octahedral Au62+ cluster. The results indicate that the non-relativistic description of chemical bonding is unrealistic, since there is significant s-d hybridization in the bonding molecular orbitals, due to relativistic effects. The calculated value of the splitting (1.93 eV) of the valence d̃ band is in good agreement with the experimentally observed splitting of 1.8 eV in similar gold-phosphine clusters.

AB - Dirac scattered-wave (DSM) calculations are presented for the octahedral Au62+ cluster. The results indicate that the non-relativistic description of chemical bonding is unrealistic, since there is significant s-d hybridization in the bonding molecular orbitals, due to relativistic effects. The calculated value of the splitting (1.93 eV) of the valence d̃ band is in good agreement with the experimentally observed splitting of 1.8 eV in similar gold-phosphine clusters.

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