TY - JOUR
T1 - Electric field gradient and electronic structure of linear-bonded halide compounds
AU - Ellis, D. E.
AU - Guenzburger, Diana
AU - Jansen, H. B.
PY - 1983
Y1 - 1983
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.28.3697
DO - 10.1103/PhysRevB.28.3697
M3 - Article
AN - SCOPUS:0000737624
VL - 28
SP - 3697
EP - 3705
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 7
ER -