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.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry