Second-order perturbation treatment of spin Hamiltonian for low symmetry

Rockenbauer, Antal; Simon, P.

doi:10.1016/0022-2364(73)90007-3

Cited by 13 publications

(10 citation statements)

References 5 publications

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“…19.5c, calculated with this method, is seen to agree well with that obtained in (b) by an exact calculation, indicating that the procedure is applicable even when the hfc and nqc interactions are of comparable magnitudes. The second order perturbation methods employed in [54,55] are not suitable to simulate spectra under those conditions, as seen in Fig. 19.5a, however.…”

Section: First Order Simulation Methodsmentioning

confidence: 90%

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Applications of EPR and ENDOR Spectrum Simulations in Radiation Research

Erickson

Lund

2014

Applications of EPR in Radiation Research

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Applications of EPR and ENDOR simulations of relevance in radiation research involving free radicals, radical pairs, triplet states and to less extent metal complexes are treated. Early fundamental work involving in situ radiolysis of liquids and stickplot analysis of spectra is reviewed, while single crystal analysis is only briefly discussed. The analysis of data obtained with continuous wave methods of species trapped in disordered solids, "powders" is emphasized. Simulations based on first and second order and exact theory are described and exemplified. Methods to obtain parameters for the dynamics of radicals in irradiated solids and for the simulation of spectra at microwave saturation are discussed. Procedures for the simulation of powder ENDOR spectra of radicals are described in detail, with special emphasis on the influence of nuclear quadrupole couplings due to nuclei with I ≥ 1. EPR and ENDOR simulation programs known to us are presented in an Appendix, including addresses for downloading when available.

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Section: First Order Simulation Methodsmentioning

confidence: 90%

“…[54,55]. The second order corrections were computed for arbitrary orientations of the g-, hfc-and nqc-tensors under the assumption that the nqc (I > ½) is small, i.e.…”

Section: Second Order Simulation Methodsmentioning

confidence: 99%

Applications of EPR and ENDOR Spectrum Simulations in Radiation Research

Erickson

Lund

2014

Applications of EPR in Radiation Research

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“…The moment for the allowed transition between the ]S, m s) and ]S, m s -1) levels is given by [24,25] v. ce.M-fleBl IGI …”

Section: Resultsmentioning

confidence: 99%

Angle-selective measurements of spin soliton in ladder polydiacetylene by pulsed 94 GHz EPR

et al. 2003

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Angle-selection experiments of a spin soliton in randomly oriented ladder polydiacetylene were carried out by pulsed electron paramagnetie resonance (EPR) at W-band. EPR measurement using 94 GHz mierowaves increased the difference in the resonance field due to g anisotropy of the spin soliton to allow the orientation dependence of transient nutation, electron nuclear double resonance (ENDOR) and spin relaxations to be investigated. The shape of the g anisotropy-resolved nutation spectrum was discussed on the basis of the EPR transition moments and the differences between spin relaxation times. Reliable assignments of hyperfine couplings to the [3 protons (HI3) of the alkyl side chains were achieved with the support of W-band ENDOR measurements. No significant orientational dependence in the Tt and T z processes was found in terms of isotropy of the H~-hyperfine interaction.

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“…In terms of perturbation theory, the angular anomaly originates in second-and higher-order corrections for resonance fields. For half-integer spins, first-order terms of the the resonance field corresponding to an Ms = -1/2 <-• Ms = +1/2 transition vanish, leading to the condition where the second-and higher-order terms domi nate (31,32), as described in the following; where Bo stands for the resonance field of the ESR allowed |Ms, Mi>«->|Ms+l, Mi> transition. Thus, first-order treatment is not enough to generate simulated FS spectra nor to interpret observed FS spectra from spins larger than unity.…”

Section: Approaches To Random Orientation X-band Fs Spectral Analysesmentioning

confidence: 97%

“…All the mathematical expressions required for the spectral simulation are available in analytical forms with respect to an arbitrary coordinate-axis system (27,31,32) and complete FORTRAN program software packages based on the second-order perturbation approach including HFS terms have been made avai lable by several authors for some times (33,34). The perturbation approach has been developed to third-order only in terms of FS terms (27).…”

Section: Approaches To Random Orientation X-band Fs Spectral Analysesmentioning

confidence: 99%

Continuous Wave and Fourier Transform Pulsed Electron Magnetic Resonance Spectroscopy in Organic—Molecular Magnetism

Takui

Sato

Shiomi

et al. 1996

ACS Symposium Series

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CW electron spin resonance/electron nuclear multiple resonance (cw-Electron Magnetic Resonance: cw-EMR) has been used to examine microscopic details of high-spin molecules and molecular spin assemblies, focusing on electronic spin/molecular structural analyses and structure-magnetism relationships in solids. This pa per presents an overview of recent developments in the rapidly growing interdisciplinary area of organic/molecular magnetism in terms of cw and FT-pulsed EMR spectroscopy. The main emphasis of this work is the spectral analysis of random orientation fine -structure ESR spectroscopy to identify molecular high-spin states with high sensitivity and to determine fine structure parameters with high precision. Some important recipes and guidelines for spectral simulation procedures are given and exemplified graphical ly. This paper discusses the potential capability of high-frequency (W-band) EMR spectroscopy in comparison with the X-band spec troscopy. This paper also deals with late breaking results from FT -pulsed ESR/ESTN (Electron Spin Transient Nutation) spectroscopy applied to high spin systems.In the last decade organic/molecular magnetism (1-10) has become a rapidly growing multi-interdisciplinary field in the pure and applied natural sciences (11)(12)(13)(14)(15)(16)(17)(18)(19)(20)(21)(22)(23). This is not only due to the rich variety of novel physical phenomena and properties which synthetic organomagnetic materials are anticipated to exhibit both macro-and meso-scopically, but also due to their underlying potential ap plications in future molecular-device technology and molecular quantum materials science based on both their multiple supramolecular functionality and "system" property (18-23).Among the diverse topics of organic/molecular magnetism, molecular highspin chemistry continues to underlie organic/molecular magnetism, and the im pressive progress in molecular design and synthesis of organic and inorganic molecular materials has led to various types of organic/molecular magnets (11)(12)(13)(14)(15)(16)(17). Efforts to synthesize low (zero to two)-dimensional molecular magnetic sys tems which include extremely large spins (superparamagnets and super high-spin polymeric systems), are motivated not only by the device application capability

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Second-order perturbation treatment of spin Hamiltonian for low symmetry

Cited by 13 publications

References 5 publications

Applications of EPR and ENDOR Spectrum Simulations in Radiation Research

Applications of EPR and ENDOR Spectrum Simulations in Radiation Research

Angle-selective measurements of spin soliton in ladder polydiacetylene by pulsed 94 GHz EPR

Continuous Wave and Fourier Transform Pulsed Electron Magnetic Resonance Spectroscopy in Organic—Molecular Magnetism

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