The screened INDO (INDO/S) model: Application to photoelectron spectrum of benzonitrile
- 15 August 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 65 (4) , 1305-1309
- https://doi.org/10.1063/1.433225
Abstract
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.Keywords
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