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 1(2)A' and 2(2)A' states of the title system. The aim is to establish the dissociation scheme of all channels, while revealing the 2(2)A'/3(2)A' 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 2(2)A'/3(2)A' crossing seam.
Mota
Vinícius C
VC
Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
Varandas
António J C
AJ