Calculated paramagnetic hyperfine structure of pentagonal bipyramid Ag7 cluster

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

Resultado de la investigación: Contribución a una revistaArtículo

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

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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