镉(Ⅱ)与对苯二甲酸和2,2′-联吡啶配合物光谱性质的理论研究

The theory study on the absorption chromatograph of Cd(Ⅱ) complex with 2,2′-bipyridine and terephthalate

对镉(Ⅱ)与对苯二甲酸和2,2′-联吡啶配合物进行几何优化,在优化构型的基础上分析了其吸收光谱.结果表明主要贡献的激发态为16,17和26激发态而不是第一激发态,振子强度f为0.2052,0.3202和0.3234,对应的吸收波长为308.57,307.33和258.35 nm,与实验值310和253 nm相近.

The structure of Cd（ Ⅱ ） complex with 2,2＇-bipyridine and terephthalate was optimized. After optimization, the absorption chromatograph of Cd（ Ⅱ ） complex were calculated. The results show that the excited states mainly distributed to the absorption chromatograph are the sixteenth, the seven- teenth and the twenty sixth ones instead of the first one. The oscillator strengths are 0. 205 2,0. 320 2 and 0. 323 4,respectively. The corresponding absorption wave lengths are 308. 57,307. 33 and 258. 35 rim,which are closed to the experimental values （310 and 253 nm）.