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Electronic excitation of gaseous pyrrole and pyrazole by inner-shell electron energy loss spectroscopy
- Source :
- Journal of Chemical Physics, Journal of Chemical Physics, American Institute of Physics, 1998, 109, pp.5308-5318. ⟨10.1063/1.477149⟩, Journal of Chemical Physics, 1998, 109, pp.5308-5318. ⟨10.1063/1.477149⟩
- Publication Year :
- 1998
- Publisher :
- HAL CCSD, 1998.
-
Abstract
- International audience; The spectroscopy of the unoccupied molecular orbitals of gaseous pyrrole and pyrazole has been studied by electron impact under electric dipole scattering conditions (2 KeV, small angle) and the inner-shell electron energy loss method. The core-excitation spectra have been recorded at the C1s and N1s edges with 0.2 eV resolution, resolution allowing to observe separately the transitions from the carbon atoms with different chemical environment. Ab initio calculations, using the equivalent core model, were performed to help in the interpretation of the spectral features. The spectra are dominated by transitions to the π* and σ* molecular orbitals. The calculations confirm that the 3b1(π*) orbital is the lowest-energy unoccupied one in pyrrole. In several cases, the intensity of the Rydberg excitations is enhanced by an important valence σ* character of the Rydberg orbitals.
- Subjects :
- Valence (chemistry)
010304 chemical physics
Chemistry
Electron energy loss spectroscopy
General Physics and Astronomy
Molecular orbital diagram
Molecular orbital theory
010402 general chemistry
7. Clean energy
01 natural sciences
Electron spectroscopy
Molecular physics
0104 chemical sciences
symbols.namesake
13. Climate action
Non-bonding orbital
0103 physical sciences
Rydberg formula
symbols
Molecular orbital
Electron scattering
Ab initio calculations
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Physical and Theoretical Chemistry
Atomic physics
Subjects
Details
- Language :
- English
- ISSN :
- 00219606 and 10897690
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Physics, Journal of Chemical Physics, American Institute of Physics, 1998, 109, pp.5308-5318. ⟨10.1063/1.477149⟩, Journal of Chemical Physics, 1998, 109, pp.5308-5318. ⟨10.1063/1.477149⟩
- Accession number :
- edsair.doi.dedup.....6ed53ddbafc9099dbbb93db57b295390