STATIC EXCHANGE AND QUANTUM-DEFECT ANALYSIS OF X-RAY-ABSORPTION SPECTRA OF CARBONYL-COMPOUNDS

Authors
YANG L AGREN H CARRAVETTA V PETTERSSON LGM
Citation
L. Yang et al., STATIC EXCHANGE AND QUANTUM-DEFECT ANALYSIS OF X-RAY-ABSORPTION SPECTRA OF CARBONYL-COMPOUNDS, Physica scripta. T, 54(6), 1996, pp. 614-624
Citations number
35
Categorie Soggetti
Physics
Journal title
Physica scripta. T → ACNP
ISSN journal
02811847
Volume
54
Issue
6
Year of publication
1996
Pages
614 - 624
Database
ISI
SICI code
0281-1847(1996)54:6<614:SEAQAO>2.0.ZU;2-I
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 spec tra have been investigated. Based on the good reproduction of experime ntal spectra, quantum defect and population analyses were utilized for detailed assignments. In some cases new assignments are proposed.