Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10415
Title: HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States
Authors: Mota, Vinícius C. 
Varandas, António J. C. 
Issue Date: 18-Oct-2007
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 111:41 (2007) 10191-10195
Abstract: 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.
URI: http://hdl.handle.net/10316/10415
ISSN: 1089-5639
DOI: 10.1021/jp070267l
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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