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Chemical Physics Letters 529 (2012) 10-15
Ab initio calculations of autoionizing states using block diagonalization: Collinear diabatic states for dissociative recombination of electrons with N2H+
D. o. Kashinski, Dahbia TALBI1, A. p. Hickman
(06/03/2012)

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.
1 :  LUPM - Laboratoire Univers et Particules de Montpellier
AS
Planète et Univers/Astrophysique/Astrophysique stellaire et solaire

Physique/Astrophysique/Astrophysique stellaire et solaire

Chimie/Chimie théorique et/ou physique