Title :

The vibrational structure of the oxygen K-shell spectra in acenaphthenequinones: an ab initio study.

Author(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]

Journal title :

The Journal of Chemical Physics

Pages :

014314

Publisher :

American Institute of Physics

Publication date :

2012-07-07

ISSN :

0021-9606

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

The vibrational structure of the K-shell O1s → π∗ of acenaphthenequinone C(12)H(6)O(2) and its halogenated compound C(12)H(2)Br(2)Cl(2)O(2) has been simulated using an entirely ab initio approach. For both molecules, ...
Show more >The vibrational structure of the K-shell O1s → π∗ of acenaphthenequinone C(12)H(6)O(2) and its halogenated compound C(12)H(2)Br(2)Cl(2)O(2) has been simulated using an entirely ab initio approach. For both molecules, analysis of the calculated Franck-Condon factors confirm without ambiguity that, contrary to initial claims, the C-H stretching modes are not modified in the core states and are not excited. For C(12)H(6)O(2), the vibrational fine structure appears to be mainly due to three modes, involving C=O∗ asymmetric stretch and in-plane ring deformation modes, due to the symmetry breaking of the core state. For C(12)H(2)Br(2)Cl(2)O(2), the vibrational excitation arises essentially from the C=O∗ asymmetric stretch, with numerous secondary peaks arising from hot and combination bands. For both molecules, these bands are probably responsible for the asymmetry deduced in the experimental fits using a unique Morse potential and initially assigned to anharmonic effects.Show less >

Language :

Anglais

Popular science :

Non

Collections :

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

Source :

Harvested from HAL