Combined Experimental and Theoretical Study on Low-Lying Electronic States of CuO-
We present a combined experimental and theoretical study on the electronic structure and bonding characteristics of the CuO-anion.On the experimen-tal side,high resolution photoelectron imaging has allowed the detection of new features of the low-lying states of the CuO-.Supporting MRCI+Q cal-culations with inclusion of complex spin-orbit coupling effects have yield-ed complemented assignments of the photoelectron spectra obtained in the present and previous experiments to low-lying spin-orbit mixed states,which also reveal strong multiconfigu-ration correlation effects in CuO-.Analyses on the experimentally measured photoelectron angular distributions indicate that,the Cu-O bond in the X1∑+state can be characterized by mixed ionic and covalent interactions,with the ionic character being more dominant,while the a3∏ state can be characterized by a typical ionic bond.Our results provide a renewed un-derstanding in the interplay of ionic-covalent bonding characters in the diatomic CuO-anion.
CuO-Photoelectron imagingSpin-orbit couplingIonic/covalent bond
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