Selection rules in electron magnetic resonance (EMR) spectroscopy and related techniques: Fundamentals and applications to modern case systems

Rudowicz, Czesław; Cecot, Piotr; Krasowski, Mikołaj

doi:10.1016/j.physb.2021.412863

Cited by 4 publications

(6 citation statements)

References 137 publications

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Section: B Cw-eprsupporting

confidence: 68%

Magnetostructural Dependencies in $3d^2$ Systems: The Trigonal Bipyramidal V$^{3+}$ Complex

Georgiev,

Chamati

2022

Preprint

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We introduce a multi-configurational approach to study the magneto-structural correlations in 3d 2 systems. The theoretical framework represents a restricted active space self-consistent field method, with active space optimized to the number of all non-bonding orbitals. To demonstrate the validity and effectiveness of the method, we explore the physical properties of the trigonal bipyramidal spin-one single-ion magnet (C 6 F 5 ) 3 trenVCN t Bu. The obtained theoretical results show a good agreement with the experimental data available in the literature. This includes measurements for the magnetization, low-field susceptibility, cw-EPR and photoluminescence spectroscopy. The proposed method may be reliably applied to a variety of 3d 2 magnetic systems. To this end, and for the sake completeness, we provide detailed analytical and numerical representations for the generic Hamiltonian's effective matrix elements related to the crystal field, exchange, spin-orbit and Zeeman interactions.

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Section: B Cw-eprsupporting

confidence: 68%

Magnetostructural Dependencies in $3d^2$ Systems: The Trigonal Bipyramidal V$^{3+}$ Complex

Georgiev,

Chamati

2022

Preprint

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“…We would like to point out that these transitions are selected for the sake of convenience and for mixed states the associated selection rules should be interpreted in accordance with other studies. [ 48,57 ] The corresponding excitations, with energy ≈0.992 meV, are reasonably well reproduced by the present theoretical approach. They are related to the existing anisotropy that determines the y component of the magnetic moment (5.1) as a dominant transverse component in the whole temperature range; see Figure 6a and the energy barriers depicted in Figure 8.…”

Section: Magnetic and Spectroscopic Propertiessupporting

confidence: 66%

Magnetostructural Dependencies in 3d²Systems: The Trigonal Bipyramidal V³⁺Complex

Georgiev

Chamati

2022

Physica Status Solidi (b)

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We introduce a multiconfigurational approach to study the magnetostructural correlations in 3d2 systems. The theoretical framework represents a restricted active space self‐consistent field method, with active space optimized to the number of all non‐bonding orbitals. To demonstrate the validity and effectiveness of the method, we explore the physical properties of the trigonal bipyramidal spin‐one single‐ion magnet (normalC6F5)3trenVCNtBu. The obtained theoretical results show good agreement with the experimental data available in the literature. This includes measurements for the magnetization, low‐field susceptibility, continuous wave electron paramagnetic resonance, and photoluminescence spectroscopy. The proposed method may be reliably applied to a variety of 3d2 magnetic systems. To this end, and for the sake completeness, we provide detailed analytical and numerical representations for the generic Hamiltonian's effective matrix elements related to the crystal field, exchange, spin–orbit, and Zeeman interactions.

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“…Describing the magnetic properties of the complex [Ni-(MDABCO) 2 Cl 3 ] +37 only within the conventional analytic techniques and approximations 11,25,38,47 turns out to be unfeasible as we have shown here. The energy spectrum of the compound obtained within these approaches is depicted in Figure 2 with the corresponding numerical representation given in the Supporting Material (Section S.5).…”

Section: Constraint Free Theorymentioning

confidence: 95%

“…We would like to point out that hereafter, we use the selection rules |Δ m | = 1, 2 after refs ( 42 , 48 ). The frequency-field dependence of the powder peaks depicted in Figure 6 a is well described for magnetic field directions forming angles ranging between and from the z -axis.…”

Section: Magnetic Propertiesmentioning

confidence: 99%

Magnetic Behavior of Trigonal (Bi-)pyramidal 3d⁸ Mononuclear Nanomagnets: The Case of [Ni(MDABCO)₂Cl₃]ClO₄

Georgiev

Chamati

2023

ACS Omega

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This paper attempts to shed light on the origin of the magnetic behavior specific to trigonal bi-and pyramidal 3d 8 mono-and polynuclear nanomagnets. The focus lies on entirely unraveling the system's intrinsic microscopic mechanisms and fundamental quantum mechanical relations governing the underlying electron dynamics. To this end, we develop a self-consistent approach to characterize, in great detail, all electron correlations and the ensuing fine structure of the energy spectra of a broad class of 3d 8 systems. The mathematical framework is based on the multiconfigurational self-consistent field method and is devised to account for prospective quantum mechanical constraints that may confine the electron orbital dynamics while preserving the properties of all measurable quantities. We successfully characterize the experimentally observed magnetic anisotropy properties of a slightly distorted trigonal bipyramidal Ni 2+ coordination complex, demonstrating that such compounds do not exhibit intrinsic huge zero-field splitting and inherent giant magnetic anisotropy. We reproduce qualitatively and quantitatively the behavior of the low-field magnetic susceptibility, magnetization, low-, and high-field electron paramagnetic resonance spectroscopy measurements and provide an in-depth analysis of the obtained results.

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Selection rules in electron magnetic resonance (EMR) spectroscopy and related techniques: Fundamentals and applications to modern case systems

Cited by 4 publications

References 137 publications

Magnetostructural Dependencies in $3d^2$ Systems: The Trigonal Bipyramidal V$^{3+}$ Complex

Magnetostructural Dependencies in $3d^2$ Systems: The Trigonal Bipyramidal V$^{3+}$ Complex

Magnetostructural Dependencies in 3d²Systems: The Trigonal Bipyramidal V³⁺Complex

Magnetic Behavior of Trigonal (Bi-)pyramidal 3d⁸ Mononuclear Nanomagnets: The Case of [Ni(MDABCO)₂Cl₃]ClO₄

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Selection rules in electron magnetic resonance (EMR) spectroscopy and related techniques: Fundamentals and applications to modern case systems

Cited by 4 publications

References 137 publications

Magnetostructural Dependencies in $3d^2$ Systems: The Trigonal Bipyramidal V$^{3+}$ Complex

Magnetostructural Dependencies in $3d^2$ Systems: The Trigonal Bipyramidal V$^{3+}$ Complex

Magnetostructural Dependencies in 3d2Systems: The Trigonal Bipyramidal V3+Complex

Magnetic Behavior of Trigonal (Bi-)pyramidal 3d8 Mononuclear Nanomagnets: The Case of [Ni(MDABCO)2Cl3]ClO4

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Magnetostructural Dependencies in 3d²Systems: The Trigonal Bipyramidal V³⁺Complex

Magnetic Behavior of Trigonal (Bi-)pyramidal 3d⁸ Mononuclear Nanomagnets: The Case of [Ni(MDABCO)₂Cl₃]ClO₄