We have performed quantum chemical calculations of carbon and oxygen X-ray absorption spectra for a series of carbonyl containing molecules. Systematic variations in energy positions and intensities of the spectra have been investigated. Based on the good reproduction of experimental spectra, quantum defect and population analyses were utilized for detailed assignments. In some cases new assignments are proposed.
Static exchange and quantum defect analysis of X-ray absorption spectra of carbonyl compounds
Carravetta V;
1996
Abstract
We have performed quantum chemical calculations of carbon and oxygen X-ray absorption spectra for a series of carbonyl containing molecules. Systematic variations in energy positions and intensities of the spectra have been investigated. Based on the good reproduction of experimental spectra, quantum defect and population analyses were utilized for detailed assignments. In some cases new assignments are proposed.File in questo prodotto:
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