The screened INDO (INDO/S) model: Application to photoelectron spectrum of benzonitrile

Karsten Krogh-Jespersen; Mark Ratner

The screened INDO (INDO/S) model: Application to photoelectron spectrum of benzonitrile

Karsten Krogh-Jespersen, Mark Ratner

Northwestern University

Research output: Contribution to journal › Article › peer-review

34 Citations (Scopus)

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

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

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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.",

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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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