کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416664 | 1506891 | 2010 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The investigation of the low magnetic iron ores by EPR and their component FeO by DFT
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 954, Issues 1â3, 30 August 2010, Pages 94-97
Journal: Journal of Molecular Structure: THEOCHEM - Volume 954, Issues 1â3, 30 August 2010, Pages 94-97
نویسندگان
V.D. Shvets, A.K. Melnyk, V.V. Trachevskyj, A.I. Gerasimchuk,