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.
| Original language | English |
|---|---|
| Pages (from-to) | 1305-1309 |
| Number of pages | 5 |
| Journal | Journal of Chemical Physics |
| Volume | 65 |
| Issue number | 4 |
| Publication status | Published - 1976 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
The screened INDO (INDO/S) model : Application to photoelectron spectrum of benzonitrile. / Krogh-Jespersen, Karsten; Ratner, Mark.
In: Journal of Chemical Physics, Vol. 65, No. 4, 1976, p. 1305-1309.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - The screened INDO (INDO/S) model
T2 - Application to photoelectron spectrum of benzonitrile
AU - Krogh-Jespersen, Karsten
AU - Ratner, Mark
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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UR - http://www.scopus.com/inward/citedby.url?scp=0041048736&partnerID=8YFLogxK
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 -