Ab initio calculations of autoionizing states using block diagonalization: Collinear diabatic states for dissociative recombination of electrons with N2H+

D. O. Kashinski Dahbia Talbi 1 A. P. Hickman
1 AS
LUPM - Laboratoire Univers et Particules de Montpellier
Abstract : Dissociating autoionizing states for dissociative recombination of electrons with N2H+ have been calculated using block diagonalization. Multi-reference CI calculations for collinear N2H and N2H+ were performed to assess the branching ratio to the product channels. The effects of the strong Rydberg-valence mixing in the N2H excited states were disentangled from the changes in the molecular orbitals arising solely from N-2 bond stretching and breaking. The results suggest that N-2 + H should be favored over NH + N, because of the absence of a favorable dissociating state for the N-2 bond breaking.


https://hal.archives-ouvertes.fr/hal-00701669
Contributeur : Nicolas Clementin <>
Soumis le : vendredi 25 mai 2012 - 18:05:05
Dernière modification le : lundi 13 octobre 2014 - 15:43:25

Identifiants

Collections

Citation

D. O. Kashinski, Dahbia Talbi, A. P. Hickman. Ab initio calculations of autoionizing states using block diagonalization: Collinear diabatic states for dissociative recombination of electrons with N2H+. Chemical Physics Letters, Elsevier, 2012, 529, pp.10-15. <10.1016/j.cplett.2012.01.037>. <hal-00701669>

Exporter

Partager

Métriques

Consultations de la notice

80