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Interpretation of electron spectra I. Spectra of furan, pyrrole and cyclopentadiene, studied with HAM/3

Authors
Journal
Journal of Electron Spectroscopy and Related Phenomena
0368-2048
Publisher
Elsevier
Publication Date
Volume
16
Issue
1
Identifiers
DOI: 10.1016/0368-2048(79)85005-7

Abstract

Abstract The interpretation of spectra of molecules by use of semi-empirical methods, of which SPINDO is an example, is usually possible for only one property of the molecule. If several properties of the molecules are used in the parametrization process the resulting method will have a more general applicability. This possibility is illustrated by the use of HAM/3 to interpret ionization energies, excitation energies and electron affinities of furan, pyrrole and cyclopentadiene.

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