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本文用INDO/F方法,通过大量计算得到稀土离子La、(3+)Ce(3+)、Pr(3+)、Nd(3+)、Sm(3+)、Gd(3+)和CPAⅢ的络合位置,确定了稀土和CPAⅢ的配位位置及其对应光谱,并对其稳定性及电子结构进行了研究。计算结果与实验有很好的一致。首次发现最大波长吸收峰对应的跃迁是电荷迁移光谱。偶氮氯磷Ⅲ(CPAⅢ)用于稀土测定具有性质稳定、酸效应小、对掩蔽剂不敏感、对于稀土的成络反应则具有对比度大、灵敏度高、选择性好、能在更酸性的介质中显色的特点,本文对CPAⅢ与稀土元素形成络合物的电子结构进行了量子化学研究。
In this paper, the complexation positions of rare earth ions La, (3+) Ce (3 +), Pr (3 +), Nd (3+), Sm (3+), Gd (3+) and CPAIII are determined by means of INDO / The coordination sites of rare earths and CPA Ⅲ and their corresponding spectra were studied, and their stability and electronic structure were studied. The calculation results are in good agreement with the experiment. For the first time, the transition corresponding to the absorption peak with the largest wavelength is the charge transfer spectrum. Chlorophosphorus Ⅲ (CPA Ⅲ) has the advantages of stable property, little acid effect and insensitivity to masking agent. The complex reaction of rare earth with CPA Ⅲ has the advantages of high contrast, high sensitivity and good selectivity. It can be used in more acidic media In the color of the characteristics of the CPA Ⅲ and rare earth elements complexes formed electronic structure of the quantum chemical research.