Wave function methods are employed to analyze the ground and low-lying excited states of bipyramid trigonal copper(II) superoxido complexes, up to their characteristic ligand to metal charge transfer band. Several multireference methods have been combined to provide new insights into the interpretation of their experimental absorption spectra. We show that the intraligand transition on the dioxygen leads to a dark state. Among the results, we shall highlight the finding of doubly excited states in the region of the d–d transitions and the subtle interplay between Cu(I) and Cu(II) in the ground and excited states. Some of these findings could be obtained only with multireference methods.

中文翻译：

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端接铜 (II) 超氧化物配合物的光谱学：基于波函数的分析

采用波函数方法分析双锥三角铜(II)超氧化物配合物的基态和低激发态，直至其特征配体到金属电荷转移带。几种多参考方法的结合为解释其实验吸收光谱提供了新的见解。我们表明，双氧上的配体内转变导致暗态。在这些结果中，我们将重点介绍d – d跃迁区域中双激发态的发现以及基态和激发态中 Cu(I) 和 Cu(II) 之间的微妙相互作用。其中一些发现只能通过多参考方法获得。