| Autor: |
Lunell, S., Keane, M. P., Svensson, S. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 4/15/1989, Vol. 90 Issue 8, p4341, 10p |
| Abstrakt: |
The core photoionization shake-up spectra of benzaldehyde, benzene, and formaldehyde are discussed using a new computational package based on the method of intermediate neglect of differential overlap (INDO) including configurational interaction (CI). The computations include all singly excited and a large selection of the doubly excited states in the CI. The inclusion of the doubly excited states leads to a reduction of the overall intensities and to an elimination of artificial intensity in high and low shake-up peaks. A reassignment of one of the structures in the benzene spectrum has been made. In the case of benzaldehyde, where the shake-up spectrum is assigned for the first time, the calculated spectrum shows very good agreement with experiment for C1s ionization, whereas the O1s spectrum shows larger deviations due to a stronger core–valence interaction. By utilizing information from analogous calculations on the smaller molecules benzene and formaldehyde, however, it is possible to assign also the O1s spectrum in this case. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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