摘要
运用RHF/LanL2DZ理论方法优化了配合物Ru(bpy)2(SCN)2基态的几何结构,研究了配合物的结构参数、光谱性质、电荷布居,为该类配合物的合成及分析光电催化作用机理提供了理论参考.
Theoretical studies of the complex Ru(bpy)_2(SCN)_2 were performed by using RHF/LanL2DZ method. The coordination bonds, electronic structure, spectroscopic properties, and other related chemical properties are investigated. The results obtained may be useful as references for the synthesis of the complexes and the mechanism analysis on photochemistry and photophysics.
出处
《淮阴师范学院学报（自然科学版）》
CAS
2004年第2期127-130,138,共5页
Journal of Huaiyin Teachers College;Natural Science Edition
基金
江苏省教育厅自然科学基金资助项目(00KJB15009)
