Complete basis set ab initio study of potential energy surfaces of the dissociation recombination reaction HCNH~+ +e~-

摘要

Complete basis set ab initio computational study of HCN transformation into HNC through protonation reduction and again protonation and reduction was investigated in their ground states, as well as in their excited states. The decomposition of cations and neutral molecules through hydrogen radical elimination, as well as their interconversion through rearrangement reactions were studied. The possibility of generating HNC in preference of HCN through these molecular species in their ground and excited states is discussed.