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Re-analysis of the K-shell spectrum of benzene
- Source :
- Journal of Electron Spectroscopy and Related Phenomena, Journal of Electron Spectroscopy and Related Phenomena, Elsevier, 2000, 113 (1), pp.79-90. ⟨10.1016/S0368-2048(00)00225-5⟩, Journal of Electron Spectroscopy and Related Phenomena, 2000, 113 (1), pp.79-90. ⟨10.1016/S0368-2048(00)00225-5⟩
- Publication Year :
- 2000
- Publisher :
- HAL CCSD, 2000.
-
Abstract
- International audience; The carbon K-shell spectrum of gaseous benzene has been recorded by inner-shell electron energy loss spectroscopy (ISEELS) under electric-dipole conditions (2 keV, small angle) with a resolution of 0.17 eV. Ab initio configuration interaction calculations performed in the frame of the equivalent core model have helped in the assignment of the experimental spectrum. They emphasize the importance of the multi-configurational approach and the role of the Rydberg orbitals in the assignment of some features. The band located at 289.09 eV is assigned to Rydberg excitations and a 3 pi* transition mixed with doubly excited configurations, and not to an anti-bonding (C-H) transition as suggested previously. Because of a large 3s/3d character of the (C-H)* orbital, the corresponding peak appears above the ionization threshold. The 293.8 eV band contains in-plane resonances and very likely also several doubly excited states with a 3 pi* contribution.
- Subjects :
- Radiation
010304 chemical physics
Chemistry
Electron energy loss spectroscopy
Electron shell
Ab initio
Configuration interaction
010402 general chemistry
Condensed Matter Physics
01 natural sciences
Atomic and Molecular Physics, and Optics
0104 chemical sciences
Electronic, Optical and Magnetic Materials
symbols.namesake
Ab initio quantum chemistry methods
Excited state
Ionization
0103 physical sciences
Rydberg formula
symbols
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Physical and Theoretical Chemistry
Atomic physics
Spectroscopy
Subjects
Details
- Language :
- English
- ISSN :
- 03682048
- Database :
- OpenAIRE
- Journal :
- Journal of Electron Spectroscopy and Related Phenomena, Journal of Electron Spectroscopy and Related Phenomena, Elsevier, 2000, 113 (1), pp.79-90. ⟨10.1016/S0368-2048(00)00225-5⟩, Journal of Electron Spectroscopy and Related Phenomena, 2000, 113 (1), pp.79-90. ⟨10.1016/S0368-2048(00)00225-5⟩
- Accession number :
- edsair.doi.dedup.....537fc04a613ca22e1b1cb8446c9de048