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.
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https://hal.archives-ouvertes.fr/hal-00701669
Contributeur : Nicolas Clementin <>
Soumis le : vendredi 25 mai 2012 - 18:05:05
Dernière modification le : mardi 10 octobre 2017 - 16:16:27

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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〉

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