Abstract
Satellite structure which accompanies core ionization in free and coordinated molecules like CO and N2 is studied by means of the Green function formalism starting from CNDO-type wavefunctions. Coordination is approximated by the simple model systems NiCO and NiN2. The latter is discussed in linear and triangular arrangement. In spite of their limitations these models are well suited to explain some of the most important experimental facts observed in comparison between free and coordinated ligands, especially the appearance of a fairly intense satellite in the vicinity of the main peak in the coordinated systems. It turns out that the actual habitus of the satellite structure is not only determined by the relative energy of the different valence excitations but also by the different interaction between Koopmans state and valence excited configuration. This result is discussed in comparison to other theoretical interpretations. The problem of delocalized versus localized core hole states in systems like N2 or triangular NiN2 is also dealt with.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
