Calculated paramagnetic hyperfine structure of pentagonal bipyramid Ag7 cluster

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

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)5795-5798
Number of pages4
JournalJournal of Chemical Physics
Volume108
Issue number14
DOIs
Publication statusPublished - 8 Apr 1998

ASJC Scopus subject areas

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

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