Modeling EPR Powder Spectra Using Numerical Diagonalization of the Spin Hamiltonian

Journal of Magnetic Resonance

Volumn 136, Issue 2, 1999, Pages 176-199

  Morin, Guillaume ^a   Bonnin, Dominique ^b  

^a UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^b EUROPEAN SPACE AGENCY   (France)

Author keywords

Computing; EPR; Fitting; Powder; Transition ions

Indexed keywords

EID: 0000323607     PISSN: 10907807     EISSN: None     Source Type: Journal    
DOI: 10.1006/jmre.1998.1615     Document Type: Article

References (63)

1. A. Weil, J. R. Bolton, and J. E. Wertz, "Electron Paramagnetic Resonance, Elementary Theory and Practical Applications," Wiley, New York (1994).
2. A. J. Hoff, "Advanced EPR in Biology and Biochemistry," Elsevier, Amsterdam (1989).
3. M. Ikeya, "New Applications of Electron Paramagnetic Resonance, Dating, Dosimetry and Microscopy," World Scientific, Singapore (1993).
4. A. Abragam and B. Bleaney, "Electron Paramagnetic Resonance of Transition Ions," Oxford Univ. Press, Oxford (1970).
5. J. R. Pilbrow, "Transition Ion Electron Paramagnetic Resonance," Clarendon Press, Oxford (1990).
6. 3+ in Al sites in minerals, Phys. Chem. Minerals 14, 553-559 (1987).
7. G. Calas, Electron paramagnetic resonance, in "Spectroscopic Methods in Mineralogy and Geology" (Hawthorne, Ed.), Reviews in Mineralogy, Vol. 18, pp. 513-571, Mineral. Soc. Amer., Washington (1988).
8. J. M. Gaite, Study of the structural distortion around S-state ions in crystals, using the fourth-order spin-Hamiltonian term of the EPR spectral analysis, in "Electronic Magnetic Resonance of the Solid State" (J. A. Weil, Ed.), pp. 151-161, Can. Soc. Chem., Ottawa (1987).
9. P. C. Taylor, J. F. Baugher, and H. M. Kriz, Magnetic resonance spectra in polycrystalline solids, Chem. Rev. 75, 204-238 (1975).
10. C. Chachaty and E. J. Soulié, Determination of electron spin resonance static and dynamic parameters by automated fitting of the spectra, J. Phys. III France 5, 1927-1952 (1995).
11. J. W. Orton, "Electron Paramagnetic Resonance," Iliffe, London (1968).
12. 2+ ions in polycrystalline samples, Phys. Stat. Sol. (a) 10, 593-603 (1972).
13. 5 systems, J. Chem. Phys. 50, 294-303 (1969).
14. R. Aasa, Powder line shapes in the electron paramagnetic resonance spectra of high-spin ferric complexes, J. Chem. Phys. 52, 3919-3930 (1969).
15. 3+ with high zero-field-splitting in polycrystalline materials, Phys. Stat. Sol. (b) 67, 461-469 (1975).
16. C. R. Byfleet, D. P. Chong, J. A. Hebden, and C. A. McDowell, Calculation of EPR transition fields and transition probabilities for a general spin Hamiltonian, J. Magn. Reson. 2, 69-78 (1970).
17. R. L. Belford and M. J. Nilges, Computer simulation of powder spectra, EPR Symposium, 21st Rocky Mountain Conference, Denver, CO (1979).
18. G. Van Veen, Simulation and analysis of EPR spectra of paramagnetic ions in powders, J. Magn. Reson. 30, 91-109 (1978).
19. D. Wang and G. R. Hanson, A new method for simulating randomly oriented powder spectra in magnetic resonance: the Sydney Opera House (SOPHE) method, J. Magn. Reson. A 117, 1-8 (1995).
20. 3+ EPR spectra in kaolinite, Phys. Chem. Minerals 20, 242-247 (1993).
21. 3+ in transition metal fluoride glasses (TMFG), J. Phys. Condens. Matter 7, 3853-3862 (1995).
22. 3+ in titanites, Phys. Chem. Minerals 15, 559-563 (1988).
23. S. K. Sur and T. F. Cooney, Electron paramagnetic resonance study of iron(III) and manganese (II) in the glassy and crystalline environments of synthetic fayalite and tephroite, Phys. Chem. Minerals 16, 693-696 (1989).
24. J. M. Gaite and J. Michoulier, Application de la résonance paramagnétique électronique à l'étude de la structure des feldspaths, Bull. Soc. fr. Minéral. Cristallogr. 93, 341-356 (1970).
25. 8, J. Chem. Phys. 56, 5205-5213 (1972).
26. J. M. Gaite, Etude des propriétés locales dans les cristaux de basse symétrie à l'aide de la RPE d'ions à l'état S, Ph.D. Thesis, University of Orleans (1973).
27. 3 à l'étude du changement de phase subi par ce cristal, Ph.D. Thesis, University of Paris-Sud (1979).
28. J. M. Gaite, Pseudo-symmetries of crystallographic coordination polyhedra. Application to forsterite and comparison with some EPR results, Phys. Chem. Miner. 6, 9-17 (1980).
29. 3+ at the M2 and Si Sites of forsterite obtained from EPR, J. Chem. Phys. 80, 2747-2751 (1984).
30. J. M. Gaite, A. S. Bookin, and V. Drits, Local distorsion of the spodumene structure around isolated cations using EPR and the superposition model, Phys. Chem. Miner. 12, 145-148 (1985).
31. k Stevens operator equivalents with k = 1 to 6 and -k ≤ q ≤ k, J. Phys. C: Solid State Phys. 18, 1415-1430 (1985).
32. K. W. H. Stevens, Matrix elements and operator equivalents connected with the magnetic properties of rare-earth ions, Proc. Phys. Soc. 65, 209-215 (1952).
33. D. J. Newman and W. Urban, Interpretation of S-state ion spectra, Adv. Phys. 24, 793-844 (1975).
34. C. P. Keijzers and E. de Boer, E.S.R. study of copper and silver N,N-dialkyldiselenocarbamates. Part II. Interpretation of spectra measured in host lattices with monomeric structures, Molec. Phys. 29, 1007-1020 (1975).
35. 4, J. Phys. Condens. Matter 1, 4643-4648 (1989).
36. 3+ in a-quartz: The sodium-compensated center, Phys. Rev. B 42, 33-36 (1990).
37. M. J. Mombourquette and J. A. Weil, Simulation of magnetic resonance powder spectra, J. Magn. Reson. 99, 37-44 (1992).
38. D. W. Alderman, S. M. Solum, and D. M. Grant, Methods for analyzing spectroscopic line shapes. NMR solid powder patterns, J. Chem. Phys. 84, 3717-3725 (1986).
39. G. G. Belford, R. L. Belford, and J. F. Burkhalter, Eigenfields: A practical direct calculation of resonance fields and intensities for field-swept fixed-frequency spectrometers, J. Magn. Reson. 11, 251-265 (1973).
40. LAPACK driver routine (version 2.0), Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd. Courant Institute, Argonne National Lab, and Rice University, September 30, 1994.
41. E. Wasserman, L. C. Snyder, and W. A. Yager, ESR of the triplet state of randomly oriented molecules, J. Chem. Phys. 41, 1763-1767 (1964).
42. 3 using electron spin reso-nance, J. Am. Ceram. Soc. 68, 409-412 (1985).
43. 3+ ions in emerald. J. Phys. C: Solid State Phys. 11, 5051-5063 (1978).
44. 3+ in andalusite and kyanite at V-band and the pair spectra, Phys. Stat. Sol. (a) 48, 191-198 (1978).
45. x, Phys. Rev. 140, 1592-1598 (1965).
46. 3+ looping transitions in ruby, J. Magn. Reson. 52, 386-399 (1983).
47. 2+ in calcium fluorophosphate, Phys. Rev. 62, 4383-4388 (1970).
48. 2+ ion in polycrystalline calcium fluorophosphate, J. Phys. Chem. 66, 674-680 (1962).
49. Y. Ohkubo, Electron spin resonance spectra of divalent manganese ion in natural apatite single crystals, J. Phys. Soc. Japan 18, 916-917 (1963).
50. B. Boizot, G. Petite, D. Ghaleb, and G. Calas, Radiation induced paramagnetic centers in nuclear glasses by EPR spectroscopy, Nucl. Instr. Moth. Phys. Res. B 141, 580-584 (1998).
51. T. Kato, "Perturbation Theory for Linear Operators," 2nd edition, Springer Verlag, Berlin (1991).
52. F. X. Cabanas and C. F. Schwerdtfeger, Level-crossing effects in N,N-diethylmorpholinium tetracyanoquinodimethane. Phys. Rev. B 39, 11241-11250 (1989).
53. J. V. Von Neumann and E. Wigner, Über das Verhalten von Eigenwerten bei adiabatischen Prozessen. Physik. Zeitschr. 30, 467-470 (1929).
54. A. B. Roitsin, Generalized spin-Hamiltonian and low-symmetry effects in paramagnetic resonance, Phys. Stat. Sol. 104, 11-35 (1981).
55. S. B. Garbow, K. E. Hillstrom, and J. J. More, Argonne National Laboratory. MINPACK Project, November 1996.
56. 3+ in kaolinite, J. Phys. Condens. Matter 5, 4929-4234 (1993).
57. 3+ in sapphire at low temperatures, Proc. Phys. Soc. 73, 531-532 (1959).
58. B. Boizot, Cristallochimie des éléments de transition fer, chrome et manganèse dans les alumines techniques, Ph.D. Thesis, University of Paris 6 (1996).
59. I. A. Gravilov, L. P. Litovkina, and M. L. Meil'man, EPR of imputity ions in single crystals of diaspore α-AIOOH, Sov. Phys. - Solid State 10, 2177-2180 (1969).
60. 3, Zeitschr. Kristallog. 139, 129-135 (1974).
61. J. P. E. Jones, B. R. Angel, and P. L. Hall, Electron spin resonance studies of doped synthetic kaolinite. II., Clay Miner. 10, 257-269 (1974).
62. G. Morin, Cristallochimie du fer dans les bauxites, Ph.D. Thesis, Univ. of Paris 7 (1994).
63. 6, Can. J. Phys. 40, 1670-1677 (1962).