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Article Dans Une Revue Chemical Physics Letters Année : 2012

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

D. O. Kashinski
  • Fonction : Auteur
Dahbia Talbi
AS
A. P. Hickman
  • Fonction : Auteur
  • PersonId : 925571

Résumé

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.

Dates et versions

hal-00701669 , version 1 (25-05-2012)

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Citer

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, 2012, 529, pp.10-15. ⟨10.1016/j.cplett.2012.01.037⟩. ⟨hal-00701669⟩
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