Chemical Physics Letters, Vol.575, 32-35, 2013
Do nonmetallic superalkali cations exist?
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 3.55-4.48 eV 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. (C) 2013 Elsevier B. V. All rights reserved.