Density functional theory calculation is applied to predict the stability constants for Eu³⁺ and Am³⁺ complexes in aqueous solution for molecular modelling of novel separation agents for minor actinides over lanthanides. Logarithm of experimental stability constants correlates with calculated complex formation enthalpies with high reproducibility (R² > 0.98). Prediction of stability constants of novel chelates is demonstrated and indicates a potential availability of the derivatives of diethylenetriaminepentaacetic acid type chelate in acidic condition and enhancement of Am³⁺ selectivity over Eu³⁺.

中文翻译：

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使用密度泛函理论计算预测小锕系元素在镧系元素上分配的新型螯合物设计的稳定性常数

密度泛函理论计算用于预测水溶液中Eu ³⁺和 Am ³⁺配合物的稳定性常数，用于对镧系元素上次锕系元素的新型分离剂进行分子建模。实验稳定性常数的对数与计算的复杂形成焓相关，具有高重现性 (R ² > 0.98)。证明了对新型螯合物的稳定性常数的预测，并表明二亚乙基三胺五乙酸型螯合物的衍生物在酸性条件下的潜在可用性和 Am ³⁺对 Eu ^{3+ 的}选择性的增强。