A screened INDO model, which we previously developed for analysis of optical spectra and excited-state properties of organic compounds, is applied to the prediction of photoelectron spectra. Results are quite satisfactory for benzene, and an assignment based on Koopmans' theorem allows complete assignment, including previously unassigned peaks, in the benzonitrile molecule.
|Number of pages||5|
|Journal||Journal of Chemical Physics|
|Publication status||Published - 1976|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics