尖晶石型FeMnCuO4的光谱分析及量子化学研究  

Spectral Analysis and Quantum Chemistry Research of Spinel FeMnCuO_4

作　　者：胡小华[1] 魏锡文[1] 陈蓓 郑璇[3] 

机构地区：[1]重庆大学化学化工学院 [2]资源与环境科学学院,重庆400044 [3]重庆市科学技术信息中心,重庆400044

出　　处：《化学通报》2008年第12期946-951,共6页Chemistry

摘　　要：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。The different models of the spinel FeMnCuO4 had been caleulated by the density functional theory （DFT） and the method of model chemistry. By concretely analyzing the distribution of energy level closed to front orbit, structure of orbits and their possible transition, and the ultraviolet-vtsibks spectrum and infrared spectrum, it has shown that the transition of FeMnCuO4 is major d→p one in mid-ultraviolet area and d→d one in visible-infrared area, and vibration of high frequency of Fe-O octahedral.strueture is mostly Fe--O bonds.

关 键 词：尖晶石 光谱跃迁 DFT 

分 类 号：O614.811[理学—无机化学]