Author(s):
Mota, Vinícius C. 
; Varandas, António J. C.
Date: 2007
Persistent ID: http://hdl.handle.net/10316/10415
Origin: Estudo Geral - Universidade de Coimbra
Document details
HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States
Description
A detailed ab initio multireference configuration interaction calculation with a standard aug-cc-pVTZ basis set is reported for the 12A‘ and 22A‘ states of the title system. The aim is to establish the dissociation scheme of all channels, while revealing the 22A‘/32A‘ seam of conical intersections consistent with the crossings in the diatomic fragments. An ab initio mapping of linear NNH and T-shaped and linear NHN loci of conical intersections is also reported, jointly with a discussion of the topological features associated to a newly reported 22A‘/32A‘ crossing seam. http://dx.doi.org/10.1021/jp070267l
A detailed ab initio multireference configuration interaction calculation with a standard aug-cc-pVTZ basis set is reported for the 12A‘ and 22A‘ states of the title system. The aim is to establish the dissociation scheme of all channels, while revealing the 22A‘/32A‘ seam of conical intersections consistent with the crossings in the diatomic fragments. An ab initio mapping of linear NNH and T-shaped and linear NHN loci of conical intersections is also reported, jointly with a discussion of the topological features associated to a newly reported 22A‘/32A‘ crossing seam. http://dx.doi.org/10.1021/jp070267l
Document Type
Article
Language English
Language English
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