Molecular hyperfine interactions in Ag(CO)3

Ramiro Arratia-Perez, Dennis S. Marynick

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

Relativistic molecular orbital calculations in the multiple scattering approximation are reported for silver tricarbonyl, and comparisons are made to optical absorption and electron spin resonance spectra. Spin-orbit effects are modelled through the Dirac scattered-wave (DSW) formalism. Spin-polarization effects are estimated from quasirelativistic spin-unrestricted calculations. The influence of different local density potentials on the spin distributions and hyperfine tensors are examined. The calculations show good agreement with optical spectral data and with the observed 107Ag and 13C hyperfine tensors. The use of relativistic exchange-correlation potentials in calculating spin-dependent properties leads to a slightly better agreement with experiment. The calculations predict that the unpaired electron in Ag(CO) 3 has about 40% silver 5pz character.

Original languageEnglish
Pages (from-to)4644-4650
Number of pages7
JournalThe Journal of Chemical Physics
Volume87
Issue number8
Publication statusPublished - 1987

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

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