ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.456645
