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: Article

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

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

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

Citar esto

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title = "Dirac scattered{\^a}€�wave calculations for Ag2+3, Auq+3, and Auq+4 (q=1, 2) clusters",
abstract = "Dirac scattered{\^a}€�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{\^a}€“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{\^a}€�restricted transition state method. Contour diagrams which clearly reveal the significant relativistic effects in bonding are also presented.",
keywords = "ATOMIC CLUSTERS, CHEMICAL BONDS, ELECTRONIC STRUCTURE, GOLD, HYPERFINE STRUCTURE, IONIZATION POTENTIAL, RELATIVISTIC CORRECTIONS, SILVER",
author = "Ramiro Arratia{\^a}€perez and Malli, {Gulzari L.}",
year = "1986",
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Dirac scatteredâ€�wave calculations for Ag2+3, Auq+3, and Auq+4 (q=1, 2) clusters. / Arratia‐perez, Ramiro; Malli, Gulzari L.

En: Journal of Chemical Physics, Vol. 84, N.º 10, 15.05.1986, p. 5891-5897.

Resultado de la investigación: Article

TY - JOUR

T1 - Dirac scattered�wave calculations for Ag2+3, Auq+3, and Auq+4 (q=1, 2) clusters

AU - Arratia‐perez, Ramiro

AU - Malli, Gulzari L.

PY - 1986/5/15

Y1 - 1986/5/15

N2 - 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.

AB - 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.

KW - ATOMIC CLUSTERS

KW - CHEMICAL BONDS

KW - ELECTRONIC STRUCTURE

KW - GOLD

KW - HYPERFINE STRUCTURE

KW - IONIZATION POTENTIAL

KW - RELATIVISTIC CORRECTIONS

KW - SILVER

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U2 - 10.1063/1.449900

DO - 10.1063/1.449900

M3 - Article

VL - 84

SP - 5891

EP - 5897

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 10

ER -