Calculation of EPR spectra of triplet-state molecules with hyperfine and nuclear quadrupole interactions

Claesson, Ola; Lund, Anders

doi:10.1016/0022-2364(80)90206-1

Cited by 1 publication

(3 citation statements)

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“…The difference in the hfc of the two electronic transitions is apparent in the powder spectra calculated by the hybrid and exact methods in Fig. 19.10b and c, and also with simulations [52] using the method in [106], but not with second order theory, Fig. 19.10a.…”

Section: Triplet State Epr Spectramentioning

confidence: 84%

“…. A similar hybrid option, with exact treatment of the electronic terms and perturbation theory for the nuclear and hyperfine parts, has been proposed as a reasonable balance between efficiency and accuracy for the simulation of relatively small hfc of several nuclei [52,106,108].…”

Section: Epr Spectra Of Radicals With Moderately Large Hfcmentioning

confidence: 99%

“…A cubic equation was derived for the calculation of the field strengths at which the electronic transitions occur at a constant value of the microwave energy in a later study [105]. The procedure was adopted in [106] for the simulation of single crystal EPR spectra of ground state triplet trimethylenemethane (TMM), (H 2 C) 3 C. The influence of the zfs was thus treated exactly while the energy contributions due to the hyperfine and nuclear interactions of the methylene groups were obtained as for the free radical case by diagonalization of the perturbation matrix (19.5). A similar "hybrid" method is an option in modern simulation programs like Easyspin and SOPHE [60,62].…”

Section: Triplet State Epr Spectramentioning

confidence: 99%

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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: Triplet State Epr Spectramentioning

confidence: 84%

Section: Epr Spectra Of Radicals With Moderately Large Hfcmentioning

confidence: 99%