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

Karsten Krogh-Jespersen; Mark Ratner

doi:10.1063/1.433225

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

Karsten Krogh-Jespersen^*, Mark Ratner

^*Corresponding author for this work

Chemistry

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

35 Scopus citations

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 (US)
Pages (from-to)	1305-1309
Number of pages	5
Journal	The Journal of Chemical Physics
Volume	65
Issue number	4
DOIs	https://doi.org/10.1063/1.433225
State	Published - 1976

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.433225

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@article{49da77f64925494e9f978e2a32c692db,

title = "The screened INDO (INDO/S) model: Application to photoelectron spectrum of benzonitrile",

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.",

author = "Karsten Krogh-Jespersen and Mark Ratner",

year = "1976",

doi = "10.1063/1.433225",

language = "English (US)",

volume = "65",

pages = "1305--1309",

journal = "The Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "4",

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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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U2 - 10.1063/1.433225

DO - 10.1063/1.433225

M3 - Article

AN - SCOPUS:0041048736

SN - 0021-9606

VL - 65

SP - 1305

EP - 1309

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 4

ER -

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

Abstract

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