Electric field gradient and electronic structure of linear-bonded halide compounds

D. E. Ellis*, Diana Guenzburger, H. B. Jansen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

42 Scopus citations


The importance of covalent metal-ligand interactions in determining hyperfine fields and energy-level structure of MX2 linear-bonded halide compounds has been studied, using the self-consistent local-density molecular-orbital approach. We present results for FeCl2, FeBr2, and EuCl2 obtained using the discrete variational method with numerical basis sets. The high-spin configuration for the iron compounds, first predicted by Berkowitz et al., is verified; a successful comparison with gasphase photoelectron spectra is made. Variation of the predicted electric field gradient (EFG) with bond length R is found to be rapid; the need for an extended x-ray-absorption fine structure (EX-AFS) measurement of R for the matrix-isolated species and experimental determination of the sign of the EFG is seen to be crucial for more accurate determinations of the Fe57 quadrupole moment.

Original languageEnglish (US)
Pages (from-to)3697-3705
Number of pages9
JournalPhysical Review B
Issue number7
StatePublished - 1983

ASJC Scopus subject areas

  • Condensed Matter Physics


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