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Correlation effects in the valence x‐ray photoionization spectra of ethylene, butadiene, and hexatriene
Author(s) -
Deleuze Michael S.,
Cederbaum Lorenz S.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:2<465::aid-qua18>3.0.co;2-7
Subject(s) - photoionization , valence (chemistry) , chemistry , spectral line , atomic physics , molecular physics , ethylene , ionization energy , ionization , physics , quantum mechanics , organic chemistry , ion , catalysis
The x‐ray photoemission spectra of the ethylene, butadiene, and hexatriene compounds were investigated using one‐particle Green's function calculations which are exact up to third order in correlation. This study points to the importance of initial‐state correlation and cross‐section effects for a consistent reproduction of satellite bands recorded under x‐ray photoionization. By extrapolating the results obtained to larger unsaturated hydrocarbons, it is clear that the signal recorded in the inner‐valence region of polyacetylene must be exclusively assigned to many‐body structures. This study also provides evidence for a partial contamination of the outer‐valence band by shake‐up lines. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 465–481, 1997