Ab initio study of core excited cyclopropane
Type de document :
Compte-rendu et recension critique d'ouvrage
Titre :
Ab initio study of core excited cyclopropane
Auteur(s) :
Duflot, D. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Zeggari, S. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Flament, J.-P. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Zeggari, S. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Flament, J.-P. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Titre de la revue :
Chemical Physics
Pagination :
518-528
Éditeur :
Elsevier
Date de publication :
2006-09
ISSN :
0301-0104
Discipline(s) HAL :
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
Ab initio configuration interaction calculations have been carried out in order to assign the bands observed in the carbon K-shell spectrum of gaseous cyclopropane, measured using the inner-shell electron energy loss ...
Lire la suite >Ab initio configuration interaction calculations have been carried out in order to assign the bands observed in the carbon K-shell spectrum of gaseous cyclopropane, measured using the inner-shell electron energy loss spectroscopy (ISEELS) method. Simple Franck-Condon calculations, based on the linear coupling approximation, were performed in order to reproduce the observed vibrational structure. The good agreement between the theoretical and the measured spectra allows to assign precisely most of the peaks. The spectrum is dominated by an intense band, corresponding to the 1s→σ∗(CC)(1a2') transition, with large vibrational excitation. This is explained by the trimethylenic equilibrium geometry of this core state, very different from the D 3h ground state structure. On the other hand, the Rydberg core-excited states and the core ion are only slightly distorted. Finally, the calculated structural and energetic parameters of the NC 2H 6 valence states match well those of the corresponding core states of C 3H 6, illustrating the validity of the equivalent core approximation.Lire moins >
Lire la suite >Ab initio configuration interaction calculations have been carried out in order to assign the bands observed in the carbon K-shell spectrum of gaseous cyclopropane, measured using the inner-shell electron energy loss spectroscopy (ISEELS) method. Simple Franck-Condon calculations, based on the linear coupling approximation, were performed in order to reproduce the observed vibrational structure. The good agreement between the theoretical and the measured spectra allows to assign precisely most of the peaks. The spectrum is dominated by an intense band, corresponding to the 1s→σ∗(CC)(1a2') transition, with large vibrational excitation. This is explained by the trimethylenic equilibrium geometry of this core state, very different from the D 3h ground state structure. On the other hand, the Rydberg core-excited states and the core ion are only slightly distorted. Finally, the calculated structural and energetic parameters of the NC 2H 6 valence states match well those of the corresponding core states of C 3H 6, illustrating the validity of the equivalent core approximation.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Source :
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