Abstract
The concepts of bonding and antibonding orbitals [1, 2, 3] have played an important role in the qualitative understanding of molecular electronic spectra. This characterization of orbitals was thought to be reserved for valence electron spectra in the UV of optical energy regions, whereas the core orbitals were attributed to a strictly non-bonding function in the formation of the molecule due to their negligible overlap with orbitals of neighboring atoms. This view was also believed to find support in early theoretical investigations indicating only a minor dependence of the core orbital functions on different nuclear configurations.
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