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镧(锕)系元素离子某些f-f跃迁表现为对配位环境特殊的灵敏性,称之为超灵敏跃迁。以不可约张量算符方法为基础建立了计算f元素超灵敏跃迁光谱的数学模型并编制了相应的计算机程序。通过假设各种可能的配位结构,计算它们的理论吸收光谱,比较理论光谱与实测谱的吻合程度,从而推知络合物可能的配位结构。以这种方法确定了三价钕、铒水合离子及其二(2-乙基己基)膦酸萃合物的配位结构,根据计算结果对实验光谱给出了理论归属。
Some f-f transitions of lanthanum (actinide) elemental ions show special sensitivity to coordination environment, which is called super-sensitive transition. Based on the irreducible tensor method, a mathematical model for calculating the hypersensitive transition spectra of f elements was established and the corresponding computer program was compiled. By assuming various possible coordination structures, their theoretical absorption spectra were calculated, and the agreement between the theoretical spectra and the measured spectra was compared to infer the possible coordination structure of the complexes. The coordination structures of trivalent neodymium and erbium hydrated ions and their bis (2-ethylhexyl) phosphonic acid complexes were determined by this method. The theoretical assignments of experimental spectra were given according to the calculated results.