| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5416664 | Journal of Molecular Structure: THEOCHEM | 2010 | 4 Pages |
Abstract
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.
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Authors
V.D. Shvets, A.K. Melnyk, V.V. Trachevskyj, A.I. Gerasimchuk,