Ionospheric chemistry: Theoretical treatment of ONOO(+) and of NO3(+).
In light of accurate ab initio calculations, we discuss the charge transfer, vibrational and electronic de-excitations between O(2)/O(2)(+) + NO(+)/NO and O/O(+) + NO(2)(+)/NO(2) through the formation and decomposition of NO(3)(+) and ONOO(+). For that purpose, we generated the potentials of the electronic ground and excited states of the colliding and molecular species involved in these reactions. We used configuration interaction methods and a large basis set. We predict multistep pathways, which involve both the long range and the molecular regions of the potential energy surfaces of the electronic states of the stable isomers of NO(3)(+) and those of the weakly bound charge transfer complex ONOO(+). The couplings between these electronic states such as vibronic, Renner-Teller, Jahn-Teller, and spin orbit are believed to play crucial roles during these important ionospheric ion-molecule reactions.
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Laboratoire Modélisation et Simulation Multi Echelle, MSME FRE 3160 CNRS, Université Paris-Est, 5 bd Descartes, 77454 Marne-la-Vallée, France.
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