151. A theoretical study of the shake‐up intensity of benzene
- Author
-
B. Sjögren
- Subjects
Electronic correlation ,Shake up ,Photoemission spectroscopy ,Chemistry ,General Physics and Astronomy ,Intensity (physics) ,chemistry.chemical_compound ,Nuclear magnetic resonance ,Amplitude ,Core electron ,Physical and Theoretical Chemistry ,Atomic physics ,Wave function ,Benzene - Abstract
A semiempirical method, based on INDO (intermediate neglect of differential overlap), is employed to calculate the shake‐up spectrum of the C1s peak of benzene. Intensities are computed within the framework of the equivalent‐core approximation, including correlation in both final and initial states. The method yields intensity ratios which are better than previously obtained theoretical results and in close agreement with experiment. The factors contributing to the intensity of individual peaks are analyzed and an assignment is proposed for the main features in the experimental spectrum.
- Published
- 1992
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