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通过量子化学的密度泛函理论,采用模型化学方法和Gaussion03程序,计算了尖晶石型FeMnCuO4不同模型,分析了它们前线轨道附近的能级分布、轨道组成和可能的跃迁,结合可见紫外光谱、红外光谱的结果,确定了FeMnCuO4中紫外区的主要跃迁是d→p跃迁;可见和近红外区主要是d→d跃迁,振动光谱中高频段主要是铁氧八面体中Fe—O键的振动。
By means of quantum chemical density functional theory and model chemistry and Gaussion03 program, different models of spinel FeMnCuO4 have been calculated. The energy level distribution, orbital composition and possible transition near the frontier orbital have been analyzed. Combined with visible ultraviolet spectroscopy, The results of infrared spectroscopy showed that the main transition of ultraviolet region in FeMnCuO4 is d → p transition; the visible and near-infrared region is predominantly d → d transition, and the high-frequency region of vibration spectrum is mainly the vibration of Fe-O bond in ferrite octahedron .