| Domaine : |
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| Titre : |
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Ab initio calculations of autoionizing states using block diagonalization: Collinear diabatic states for dissociative recombination of electrons with N2H+ |
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| Auteur(s) : |
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D. o. Kashinski, Dahbia TALBI ( )1, A. p. Hickman () |
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| Laboratoire : |
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| équipe(s) de recherche : |
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AS |
| Résumé : |
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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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Langue du texte
intégral : |
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Anglais |
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| Journal : |
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| Chemical Physics Letters (Chem. Phys. Lett.) |
| Publisher |
Elsevier |
| ISSN |
0009-2614 |
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| Audience : |
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internationale |
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| Type de publication : |
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Articles dans des revues avec comité de lecture |
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| Date de publication : |
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06/03/2012 |
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| Volume : |
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529 |
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| Page, identifiant, ... : |
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10-15 |
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| Référence interne : |
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LUPM:12-032 |
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