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Ab initio calculations of autoionizing states using block diagonalization: Collinear diabatic states for dissociative recombination of electrons with N2H+
Kashinski D.O., TALBI D., Hickman A.P.
Chemical Physics Letters 529 (2012) 10-15 - http://hal.archives-ouvertes.fr/hal-00701669
Planète et Univers/Astrophysique/Astrophysique stellaire et solaire
Physique/Astrophysique/Astrophysique stellaire et solaire
Chimie/Chimie théorique et/ou physique
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 :  LUPM - Laboratoire Univers et Particules de Montpellier
http://web.lupm.univ-montp2.fr/
CNRS : UMR5299 – Université Montpellier II - Sciences et techniques – IN2P3
Université de Montpellier II Place Eugène Bataillon - CC 72 34095 Montpellier Cédex 05
France
AS
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.
Anglais

Chemical Physics Letters (Chem. Phys. Lett.)
Publisher Elsevier
ISSN 0009-2614 
internationale
Articles dans des revues avec comité de lecture
06/03/2012
529
10-15

LUPM:12-032