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Simulations of EPR spectra for d^1 ions with distributed spin hamiltonian parameters

A method of simulating the EPR spectra of d^1 ions in disordered solids directly taking into account the distributions of the g values is presented. Results of the calculations are reported for different values of parameters of the joint distribution density P(g"x, g"y, g"z) taken in the form of the... Full description

Contributors: Bals, A.
Kliava, J.
Sekundärausgabe Online edition, Elsevier Journal Backfiles on ScienceDirect 1907 - 2002 ; 041023-8
Contained in: Journal of Magnetic Resonance (1969) Amsterdam : Elsevier Vol. 53, No. 2 (1983), p. 243-258
Journal Title: Journal of Magnetic Resonance (1969)
Fulltext access: Fulltext access (direct link*) 10.1016/0022-2364(83)90030-6
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Links: Additional Link (dx.doi.org)
ISSN: 0022-2364
DOI: 10.1016/0022-2364(83)90030-6
Language: English
Notes: Copyright: Copyright (c) 2003 Elsevier (USA)
Physical Description: Online-Ressource
ID (e.g. DOI, URN): 0022-2364(83)90030-6
PPN (Catalogue-ID): NLEJ182949125
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520 |a A method of simulating the EPR spectra of d^1 ions in disordered solids directly taking into account the distributions of the g values is presented. Results of the calculations are reported for different values of parameters of the joint distribution density P(g"x, g"y, g"z) taken in the form of the three-dimensional Gaussian. The relationships between the distributions of the g values and those of the nearest-neighbor-ligand coordinates are established for several models of environment of the paramagnetic ions. The application of the proposed method for simulations of the experimental EPR spectra of Mo^5^+ in a phosphate glass and in an amorphous thin film is described. Parameters of the joint distribution density deduced from the simulations can be accounted for by assuming that in the thin film Mo^5^+ is surrounded by a lightly distorted ligand octahedron, whereas in the glass a molybdenyl complex is formed. 
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700 1 |a Bals, A. 
700 1 |a Kliava, J. 
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