PNNL

Abstract

The attachment of an electron to manganese tetroxide cluster is found to lower its total energy by as much as 5 eV, thus putting MnO4 into the class of superhalogens. This result, predicted by first-principles calculations based on density functional theory and generalized gradient approximation is verified experimentally by photo detachment spectroscopy. The combined theoretical and experimental studies not only allow a fundamental understanding of the origin of Mn04-'s unusual stability, but also provide information on ground state geometries, vibrational frequencies, and electronic structure of MnO4, MnO4- and their isomers.