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2017 | 132 | 1 | 19-23
Article title

Comparative Analysis of Experimental and Theoretical Zero-Field Splitting and Zeeman Electronic Parameters for Fe²⁺ Ions in FeX₂·4H₂O (X = F, Cl, Br, I) and [Fe(H₂O)₆](NH₄)₂(SO₄)₂

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Abstracts
EN
Spectroscopic and magnetic properties of Fe²⁺ (3d⁶; S=2) ions at orthorhombic sites in FeX₂·4H₂O (X = F, Cl, Br, I) crystals are compared with those in [Fe(H₂O)₆](NH₄)₂(SO₄)₂ (FASH). The microscopic spin Hamiltonian modeling utilizing the package MSH/VBA enables prediction of the zero-field splitting parameters and the Zeeman electronic ones. Wide ranges of values of the microscopic parameters, i.e. the spin-orbit (λ), spin-spin (ρ) coupling constants, and the crystal-field (ligand-field) energy levels (Δp_{i}) within the ⁵D multiplet are considered to establish the dependence of the zero-field splitting parameters b_{k}^{q} (in the Stevens notation) and the Zeeman factors g_{i} on λ, ρ, and Δp_{i}. By matching the theoretical spin Hamiltonian parameters and the experimental ones measured by EMR, the suitable values of λ, ρ, and Δp_{i} are determined. The novel aspect is prediction of the fourth-rank zero-field splitting parameters and the ρ (spin-spin)-related contributions, not considered in previous studies. The MSH predictions provide guidance for high-magnetic field and high-frequency EMR measurements.
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Contributors
author
  • Institute of Physics (IP), West Pomeranian University of Technology, al. Piastów 17, 70-310 Szczecin, Poland
author
  • Institute of Physics (IP), West Pomeranian University of Technology, al. Piastów 17, 70-310 Szczecin, Poland
  • Visiting Professor: Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89B, 61-614 Poznań, Poland
References
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Document Type
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YADDA identifier
bwmeta1.element.bwnjournal-article-appv132n1p04kz
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