Photoionization of C4 molecular beam: Ab initio calculations - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2007

Photoionization of C4 molecular beam: Ab initio calculations

C. Nicolas
  • Fonction : Auteur
L. Poisson

Résumé

Large computations are performed on the C cation in order to characterize its stable isomers and its lowest electronic excited states using configuration interaction methods and large basis sets. Several stable isomers are found including a linear C(l-C), a rhombic C(r-C) (or cyclic), and a branched (d-C) structure. Our calculations show a high density of electronic states for all of these isomers favoring their interactions. By combining the present ab initio data and those on neutral C4, the l-C4()+hl-C(+)+e−, d-C4()+hd-C(+)+e−, and r-C4()+hr-C(+)+e− vertical photoionization transition energies are computed at 10.87, 10.92, and 10.77 eV, respectively. Photoionizing a C4 molecular beam results on an onset at 10.4–10.5 eV and then to a linear increase of the signal due to the opening of several ionization channels involving most of the C4 and C isomers and electronic states.
Fichier non déposé

Dates et versions

hal-00160866 , version 1 (09-07-2007)

Identifiants

Citer

M. Hochlaf, C. Nicolas, L. Poisson. Photoionization of C4 molecular beam: Ab initio calculations. Journal of Chemical Physics, 2007, 127, pp.014310. ⟨10.1063/1.2746032⟩. ⟨hal-00160866⟩
355 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More