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

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 c...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-10, Vol.111 (41), p.10191-10195
Main Authors: Mota, Vinícius C., Varandas
Format: Article
Language:English
Online Access:Get full text
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp070267l