化学通报（网络版）
化學通報（網絡版）
화학통보（망락판）
Chemistry Online
2008年
1期
,共1页
胡小华%魏锡文%陈蓓%郑璇
鬍小華%魏錫文%陳蓓%鄭璇
호소화%위석문%진배%정선
尖晶石%光谱跃迁%DFT
尖晶石%光譜躍遷%DFT
첨정석%광보약천%DFT
Spinel%Spectrum transition%DFT
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.
通過量子化學的密度汎函理論,採用模型化學方法和 Gaussion03程序,計算瞭尖晶石型 FeMnCuO4不同模型,分析瞭它們前線軌道附近的能級分佈、軌道組成和可能的躍遷,結閤可見紫外光譜、紅外光譜的結果,確定瞭FeMnCuO4中紫外區的主要躍遷是d→p躍遷;可見和近紅外區主要是d→d躍遷,振動光譜中高頻段主要是鐵氧八麵體中Fe—O鍵的振動.
통과양자화학적밀도범함이론,채용모형화학방법화 Gaussion03정서,계산료첨정석형 FeMnCuO4불동모형,분석료타문전선궤도부근적능급분포、궤도조성화가능적약천,결합가견자외광보、홍외광보적결과,학정료FeMnCuO4중자외구적주요약천시d→p약천;가견화근홍외구주요시d→d약천,진동광보중고빈단주요시철양팔면체중Fe—O건적진동.
In the works, it has been performed to calculate different models of the spinel FeMnCuO4, including the density functional theory, the method of model chemistry and DFT. By concretely analyzing the distribution of energy level closed to front orbit, structure of orbits and their possible transition, in addition to analysis of the ultraviolet-visible 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 structure is mostly Fe—O bonds.
