Calculation of the orthorhombic E-parameter in EPR for d3 spin systems
Th.W.Kool
TL;DR
This paper develops a third-order perturbation theory method to calculate the orthorhombic E-term in the spin-Hamiltonian for d3 systems with S=3/2 in strong axial and weak orthorhombic fields.
Contribution
It introduces a theoretical approach to accurately compute the EPR zero-field splitting parameter for specific d3 spin systems.
Findings
Provides explicit formulas for the E-term in orthorhombic symmetry
Enhances understanding of zero-field splitting in d3 systems
Applicable to interpreting EPR spectra in complex environments
Abstract
Third order perturbation theory is used to calculate the orthorhombic spin-Hamiltonian zero-field E-term for octahedrally surrounded d3 spin systems (S = 3/2) in strong axial fields in the presence of a weak orthorhombic component.
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Taxonomy
TopicsElectron Spin Resonance Studies · Magnetism in coordination complexes · Spectroscopy and Quantum Chemical Studies