Abstract
The valence ionization spectra of mono-; cis-, trans-, 1,1-di-; and tetra-cyanoethylene molecules are computed by Green function methods. The computations allow us to partially correct previous assignments and to recognize that some peaks in the spectra are of vibrational origin, or that, in other cases, some peaks previously assigned to vibrational excitations are purely electronic. The Koopmans ordering of the IPs is often modified by the many-body perturbations, which is predictable on general grounds due to the existence of low-lying virtual SCF levels of non-diffuse character. In case of tetracyanoethylene (TCNE) an unambiguous assignment is impossible due to the high numbers of lines, to the overall compactness of the spectrum on the energy axis and to very strong hole-mixing effects.
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