Title :

Electronic excitation of gaseous pyrrole and pyrazole by inner-shell electron energy loss spectroscopy

Author(s) :

Duflot, D. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Hannay, C. [Auteur]
Flament, J.-P. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Hubin-Franskin, M.-J. [Auteur]

Journal title :

Journal of Chemical Physics

Pages :

5308-5318

Publisher :

American Institute of Physics

Publication date :

1998-10

ISSN :

0021-9606

HAL domain(s) :

Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

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 ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL