The Role of Delocalization Energy on Superhalogen Property: The Electron Affinity of , , and (X=O, S, and Se)

Abstract

AbstractThe electron affinities (EAs) of manganese compounds including , and (X=O, S, and Se; n=0 to 6) species were calculated. The calculated EAs of neutral species are positive, while the EA values of anions remain negative. The increase of the EA value among the number of X atoms for the neutral species was observed so that (EA=+5.04 eV), (EA=+4.61 eV), and (EA=+6.58 eV) all revealed superhalogen property. To interpret the variation of EA with n and number of X atoms, the change in the partial charges of atoms, the electrostatic surface potential (ESP) of species, the strength of Mn−X bonds, the delocalization energy, and the energy components of electronic energy of species were examined. The positive EA of some neutral species is attributed to the increase of delocalization energy due to the added electron. In contrast, for some species, the decrease of delocalization energy is observed despite having a positive EA. For these species, the decomposition of electronic energies provides a reasonable interpretation of the positive EA value.