The investigation of the low magnetic iron ores by EPR and their component FeO by DFT

The results of low magnetic ores investigations by EPR in X-band and their component FeO by DFT are presented in article. The laws in change of the absorption area, values of the g-factor and the intensities in samples depending on concentration FeO are found out. The presence at samples of the para...

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Published inJournal of molecular structure. Theochem Vol. 954; no. 1; pp. 94 - 97
Main Authors Shvets, V.D., Melnyk, A.K., Trachevskyj, V.V., Gerasimchuk, A.I.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.08.2010
Subjects
DFT
EPR
FeO
Iron ores
Iron ores
FeO
DFT
EPR
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Summary:The results of low magnetic ores investigations by EPR in X-band and their component FeO by DFT are presented in article. The laws in change of the absorption area, values of the g-factor and the intensities in samples depending on concentration FeO are found out. The presence at samples of the paramagnetic ions of the chromium and the manganese brings the features in laws of the absorption. The electronic configuration, equilibrium distance, total energy for FeO has been received in calculations using Hartree–Fock, Becke88 exchange potentials, Lee–Yang–Parr (LYP) correlation potential and combination potential B3-LYP.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2010.01.035