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| HAL : hal-00701669, version 1 |
| DOI : 10.1016/j.cplett.2012.01.037 |
| Fiche détaillée |  Récupérer au format |
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| Chemical Physics Letters 529 (2012) 10-15 |
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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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| D. o. KashinskiDahbia TALBI1A. p. Hickman |
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| (06/03/2012) |
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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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| 1 : | LUPM - Laboratoire Univers et Particules de Montpellier |
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| AS |
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| Domaine | : | Planète et Univers/Astrophysique/Astrophysique stellaire et solaire Physique/Astrophysique/Astrophysique stellaire et solaire Chimie/Chimie théorique et/ou physique |
| hal-00701669, version 1 | |
| http://hal.archives-ouvertes.fr/hal-00701669 | |
| oai:hal.archives-ouvertes.fr:hal-00701669 | |
| Contributeur : Nicolas Clementin | |
| Déposé pour le compte de : | |
| Soumis le : Vendredi 25 Mai 2012, 18:05:05 | |
| Dernière modification le : Vendredi 25 Mai 2012, 18:05:08 | |
