Re-analysis of the K-shell spectrum of benzene
Type de document :
Article dans une revue scientifique: Article original
Titre :
Re-analysis of the K-shell spectrum of benzene
Auteur(s) :
Duflot, Denis [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Flament, Jean-Pierre [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Heinesch, Jacques [Auteur]
Hubin-Franskin, Marie-Jeanne [Auteur]

Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Flament, Jean-Pierre [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Heinesch, Jacques [Auteur]
Hubin-Franskin, Marie-Jeanne [Auteur]
Titre de la revue :
Journal of Electron Spectroscopy and Related Phenomena
Pagination :
79-90
Éditeur :
Elsevier
Date de publication :
2000-12
ISSN :
0368-2048
Discipline(s) HAL :
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
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 ...
Lire la suite >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.Lire moins >
Lire la suite >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.Lire moins >
Langue :
Anglais
Comité de lecture :
Oui
Audience :
Internationale
Vulgarisation :
Non
Source :
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