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HN2(2A‘) Electronic Manifold. II. Ab Initio Based Double-Sheeted DMBE Potential...
Mota, Vinícius C.; Varandas, António J. C.A double-sheeted double many-body expansion potential energy surface is reported for the coupled 12A‘/22A‘ states of HN2 by fitting about 6000 ab initio energies. All crossing seams are described to their full extent on the basis of converged results. The lowest adiabatic sheet is fitted with a rmsd of 0.8 kcal mol-1 with respect to the calculated energies up to 100 kcal mol-1 above the absolute minimum, and th...
HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States
Mota, Vinícius C.; Varandas, António J. C.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...
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