Calculated paramagnetic hyperfine structure of pentagonal bipyramid Ag7 cluster

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo, Luis Alvarez-Thon

Resultado de la investigación: Article

19 Citas (Scopus)

Resumen

Symmetry-adapted angular momentum basis functions have been generated for the D5h* molecular double point group to obtain the self-consistent Dirac cluster wave function Φ and the Dirac cluster orbitals. Once Φ is obtained, we proceed throughout a relativistic first-order perturbation procedure to calculate the magnetic hyperfine tensors of the Ag7 cluster. The calculated spin distribution and magnetic hyperfine tensors fully support the ESR assignment made by Weltner et al. of a cluster composed of seven silver atoms with a pentagonal bipyramid structure. The single unpaired electron spin spend 40.3% of its time on each axial silver atom.

Idioma originalEnglish
Páginas (desde-hasta)5795-5798
Número de páginas4
PublicaciónJournal of Chemical Physics
Volumen108
N.º14
DOI
EstadoPublished - 8 abr 1998

Huella dactilar

hyperfine structure
Silver
Tensors
Point groups
Atoms
Angular momentum
Wave functions
Paramagnetic resonance
silver
tensors
Electrons
electron spin
atoms
angular momentum
wave functions
orbitals
perturbation
symmetry

ASJC Scopus subject areas

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

Citar esto

Arratia-Pérez, Ramiro ; Hernández-Acevedo, Lucía ; Alvarez-Thon, Luis. / Calculated paramagnetic hyperfine structure of pentagonal bipyramid Ag7 cluster. En: Journal of Chemical Physics. 1998 ; Vol. 108, N.º 14. pp. 5795-5798.
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Calculated paramagnetic hyperfine structure of pentagonal bipyramid Ag7 cluster. / Arratia-Pérez, Ramiro; Hernández-Acevedo, Lucía; Alvarez-Thon, Luis.

En: Journal of Chemical Physics, Vol. 108, N.º 14, 08.04.1998, p. 5795-5798.

Resultado de la investigación: Article

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