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Abstract: GdFeO3 and other rare earth substituted crystals with distorted orthorhombic pervoskite-like structure (space group Pbnm) have attracted much attention due to their remarkable magnetic properties of primary significance for technological applications. In the present work, the floating zone growth of GdFeO3 crystals has been systematically investigated and high quality GdFeO3 crystal was obtained by optimized process. The intrinsic magnetic properties of GdFeO3 crystal were investigated. GdFeO3 crystal displayed paramagnetic characteristic at low temperature, as temperature increased, a transition from paramagnetism to antiferromagnetism was observed. [Copyright &y& Elsevier]

Abstract: A detailed theoretical survey on the potential energy surface for the CH2CO+NCX(X=O, S) reaction is carried out at the QCISD/6-311+G(d, p)//B3LYP/6-311+G (d, p) level. The geometries, vibrational frequencies and energies of all stationary points involved in the reactions are calculated at the B3LYP/6-311+G(d, p) level. And the more accurate energy information is provided by single point calculations at the QCISD(T)/6-311+G(d, p) level. Relationships of the reactants, transition states, intermediates and products are confirmed by the intrinsic reaction coordinate (IRC) calculations. The calculations suggest that the channel producing CH2NCO+CO is the dominant one, and CH2NCO+CO is the major product for the CH2CO+NCO reaction. The results are in good agreement with experiments. And similarly, product CH2NCS+CO is the most important product for the CH2CO+NCS reaction. [Copyright &y& Elsevier]