Title :

The K-shell spectra of tetrahydrofuran studied by electron energy loss spectroscopy and ab initio calculations

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]
Heinesch, Jacques [Auteur]
Hubin-Franskin, Marie-Jeanne [Auteur]

Journal title :

CHEMICAL PHYSICS LETTERS

Pages :

27-32

Publisher :

Elsevier

Publication date :

2010-07

ISSN :

0009-2614

HAL domain(s) :

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

English abstract : [en]

Ab initio calculations have been carried out in order to assign the bands observed in the carbon and oxygen K-shell spectra of gaseous tetrahydrofuran (THF), measured using inner-shell electron energy loss spectroscopy ...
Show more >Ab initio calculations have been carried out in order to assign the bands observed in the carbon and oxygen K-shell spectra of gaseous tetrahydrofuran (THF), measured using inner-shell electron energy loss spectroscopy (ISEELS). The good agreement between the theoretical and the measured spectra allows us to re-assign precisely most of the peaks. The ionisation energies are calculated for the first time and found to be consistent with a quantum defect analysis of the core excitation energies. The calculated spectra for the C2v, C 2 and C s geometries of the molecule show very small differences. Thus, K-shell spectroscopy cannot be used to solve the controversy on the geometry of THF.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