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Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers.
- Source :
- Journal of Chemical Physics; 1/14/2006, Vol. 124 Issue 2, p024326, 10p, 1 Diagram, 1 Chart, 5 Graphs
- Publication Year :
- 2006
-
Abstract
- In the present work the photoelectron circular dichroism of camphor has been theoretically studied using B-spline and continuum multiple scattering-Xα methods, and comparisons are made with available experimental data. In general, rather large dichroism effects have been found for both valence and core (O 1s, C 1s) photoionizations. The agreement between the two calculations reported here and previous experimental measurements for core C 1s data is essentially quantitative. For valence ionization satisfactory agreement between theory and experiment has been obtained and the discrepancies have been attributed to both exchange-correlation potential limitations and the absence of response effects in the adopted formalism. The calculations predict, moreover, important features in the cross-section profiles, which have been discussed in terms of dipole-prepared continuum orbitals. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 124
- Issue :
- 2
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 19476260
- Full Text :
- https://doi.org/10.1063/1.2150438