Relativistic scattered wave calculations of hexachloro- And hexabromoiridate (IV)

Jesus P. Lopez, David A. Case

Research output: Contribution to journalArticle

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Abstract

Dirac scattered-wave (DSW) calculations are reported for the ground and several excited states [IrCl6]2- and [IrBr 6]2-, and comparisons are made to electron spin resonance, optical absorption, and magnetic circular dichorism spectra. Metal and ligand-centered contributions to the Zeeman and hyperfine tensors differ from those estimated from ligand field theory, although both calculations are in qualitative agreement with experiment. The predicted symmetries and spin-orbit splittings of ligand-to-metal charge transfer transitions are approximately correct, but the estimated transitions energies are too low by 0.2-0.7 eV. The implications of this behavior for future relativistic Xα calculations are discussed, with an emphasis on various approximate methods of including spin-polarization effects in relativistic calculations.

Original languageEnglish (US)
Pages (from-to)4554-4563
Number of pages10
JournalThe Journal of Chemical Physics
Volume81
Issue number10
DOIs
Publication statusPublished - Jan 1 1984
Externally publishedYes

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All Science Journal Classification (ASJC) codes

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

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