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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Contributor : Nicolas Clementin <>
Submitted on : Friday, May 25, 2012 - 6:05:05 PM
Last modification on : Monday, October 13, 2014 - 3:43:25 PM

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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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