Published June 21, 2008
| Version v1
Journal article
X-ray absorption and natural circular dichroism spectra of C84: A theoretical study using the complex polarization propagator approach
Creators
- 1. Department of Physics, Chemistry and Biology, Linkoeping University, SE-581 83 Linkoeping (Sweden)
Description
The x-ray absorption and circular dichroism K-edge spectra for the D2-isomer of C84 have been determined using the complex polarization propagator method in conjunction with Kohn-Sham density functional theory. The circular dichroism spectrum is rich in details and, in comparison to the absorption spectrum, it provides a superior resolution of the electronic transitions below the ionization threshold
Additional details
Identifiers
- DOI
- 10.1063/1.2937906;
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 128
- Journal Issue
- 23
- Journal Page Range
- p. 234304-234304.4
- ISSN
- 0021-9606
- CODEN
- JCPSA6
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39113890
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ABSORPTION; ABSORPTION SPECTRA; ATOMIC CLUSTERS; DENSITY FUNCTIONAL METHOD; DICHROISM; EXCITED STATES; FULLERENES; IONIZATION; ISOMERS; POLARIZATION; PROPAGATOR; X RADIATION; X-RAY SPECTRA
- Descriptors DEC
- CALCULATION METHODS; CARBON; ELECTROMAGNETIC RADIATION; ELEMENTS; ENERGY LEVELS; IONIZING RADIATIONS; NONMETALS; RADIATIONS; SORPTION; SPECTRA; VARIATIONAL METHODS
Optional Information
- Notes
- (c) 2008 American Institute of Physics