Introducing various ligands into superhalogen anions reduces their electronic stabilities

The vertical electron detachment energies (VDE) of six NaX 2 - anions (where X = F, Cl, Br) were calculated at the OVGF level with the 6-311++G(3df) basis sets. In all the cases studied the VDE exceeds the electron affinity of chlorine atom and thus those species were classified as superhalogen anions. The largest vertical binding energy was found for the NaF 2 - system (6.644 eV). The strong VDE dependence on the ligand type, ligand–central atom distance, and the character of the highest occupied molecular orbital (HOMO) was observed and discussed.