Koopmans’ theorem and its density-functional-theory (DFT) analog with the statistical average of orbital (model) potentials (SAOP) are assessed in evaluation of the red shift of the first vertical ionization potential (VIP) of the fluoric acid in the prototype hydrogen-bonded complexes HF…HF and the H₂O…HF. The calculations point to the appreciable VIP red shift, which is stronger for the H₂O…HF. Comparison with the reference data shows that SAOP provides a good quality of both estimated VIP and its red shift upon complexation.

中文翻译：

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Koopmans定理及其密度泛函理论类似物在络合时评估垂直电离势的红移中进行了评估

考夫斯曼定理及其密度泛函理论（DFT）类似物与轨道（模型）电势（SAOP）的统计平均值进行评估，以评估氢氟酸在溶液中的第一垂直电离电势（VIP）的红移。氢键复合物HF…HF和H ₂ O…HF的原型。计算表明明显的VIP红移，对于H ₂ O…HF ，该红移更强。与参考数据的比较表明，SAOP可以提供高质量的估计VIP和复杂时的红移。