TY - JOUR
T1 - The screened INDO (INDO/S) model
T2 - Application to photoelectron spectrum of benzonitrile
AU - Krogh-Jespersen, Karsten
AU - Ratner, Mark
N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 1976
Y1 - 1976
N2 - 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.
AB - 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.
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U2 - 10.1063/1.433225
DO - 10.1063/1.433225
M3 - Article
AN - SCOPUS:0041048736
VL - 65
SP - 1305
EP - 1309
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 4
ER -