Abstract

In order to explore the possibility of using hydrogen atoms as ligands in creating superalkalies, a systematic investigation on the F2H3+, O2H5+, N2H7+ and C2H9+ cations has been carried out. These nonmetallic cations have pretty low electron affinities (EA) of 3.55–4.48eV at the OVGF/6-311++G(3df, 3pd) level, and hence should be classified as superalkali cations. It is also worth mentioning that the weakly bound N2H7+ and C2H9+ cations exhibit even lower EA values than the ionization potential of Cs atom. In addition, the positive fragmentation energies indicate the stabilities of these cation species with respect to dissociation.

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