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À propos de : HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States        

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  • HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States
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  • A detailed ab initio multireference configuration interaction calculation with a standard aug-cc-pVTZ basisset is reported for the 12A‘ and 22A‘ states of the title system. The aim is to establish the dissociation schemeof all channels, while revealing the 22A‘/32A‘ seam of conical intersections consistent with the crossings inthe diatomic fragments. An ab initio mapping of linear NNH and T-shaped and linear NHN loci of conicalintersections is also reported, jointly with a discussion of the topological features associated to a newly reported22A‘/32A‘ crossing seam.
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